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Chemical ID: 5545960

c1ccc(cc1)CCCN2C(=O)CC(SC2=Nc3ccccc3)C(=O)Nc4ccc(cc4)C(=O)O

Chemical ID:

5545960

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CCCN2C(=O)CC(SC2=Nc3ccccc3)C(=O)Nc4ccc(cc4)C(=O)O

InChi [?]:

InChI=1/C27H25N3O4S/c31-24-18-23(25(32)28-22-15-13-20(14-16-22)26(33)34)35-27(29-21-11-5-2-6-12-21)30(24)17-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-16,23H,7,10,17-18H2,(H,28,32)(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,21,2,6,20,22,8,3,5,7,19,23,29,31,28,32,9,13,4,30,18,27,14,11,24,33,16,26,17,10,12,25,34,35,15/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(33,34)/rA:35cCCCCCCCCCNCOCCSCNCCCCCCCONCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s10s15;w16;s17;s18;d19;s20;d21;d18s22;s14;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₃O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6829
Area:	733.539
Solvation:	-4.6556
Coulombic:	-71.5988

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	487.571
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.7
LogP (Chemaxon):	5.42

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value