ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4313140

COc1cc(cc(c1OC)Br)C=C2C(=O)N(C(=Nc3ccccc3)S2)c4ccccc4

Chemical ID:

4313140

Name [?]:

5-[(3-bromo-4,5-dimethoxy-phenyl)methylene]-3-phenyl-2-phenylimino-thiazolidin-4-one

SMILES [?]:

COc1cc(cc(c1OC)Br)C=C2C(=O)N(C(=Nc3ccccc3)S2)c4ccccc4

InChi [?]:

InChI=1/C24H19BrN2O3S/c1-29-20-14-16(13-19(25)22(20)30-2)15-21-23(28)27(18-11-7-4-8-12-18)24(31-21)26-17-9-5-3-6-10-17/h3-15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,22,29,21,23,28,30,20,24,27,31,6,4,12,5,19,26,7,3,13,8,14,17,11,18,16,15,2,9,25/E:(5,6)(7,8)(9,10)(11,12)/rA:31nCOCCCCCCOCBrCCCONCNCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s13s17;s16;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉BrN₂O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.98887
Area:	602.111
Solvation:	-5.06389
Coulombic:	-40.608

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	5
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	495.389
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.16
LogP (Chemaxon):	6.57

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