ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6135559

COc1ccc(cc1OC)CN2C(=O)CC(SC2=Nc3ccccc3)C(=O)Nc4ccc(cc4)C(=O)O

Chemical ID:

6135559

Name [?]:

4-[[3-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinan-6-yl]carbonylamino]benzoic acid

SMILES [?]:

COc1ccc(cc1OC)CN2C(=O)CC(SC2=Nc3ccccc3)C(=O)Nc4ccc(cc4)C(=O)O

InChi [?]:

InChI=1/C27H25N3O6S/c1-35-21-13-8-17(14-22(21)36-2)16-30-24(31)15-23(37-27(30)29-19-6-4-3-5-7-19)25(32)28-20-11-9-18(10-12-20)26(33)34/h3-14,23H,15-16H2,1-2H3,(H,28,32)(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,10,23,22,24,21,25,5,31,33,30,34,4,7,15,11,6,32,20,29,3,8,16,13,26,35,18,28,19,12,14,27,36,37,2,9,17/E:(4,5)(6,7)(9,10)(11,12)(33,34)/rA:37cCOCCCCCCOCCNCOCCSCNCCCCCCCONCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;s15;s16;s12s17;w18;s19;s20;d21;s22;d23;d20s24;s16;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₃O₆S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5743
Area:	738.13
Solvation:	-7.87896
Coulombic:	-83.915

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	519.57
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.75
LogP (Chemaxon):	4.31

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value