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Chemical ID: 4311291

COc1cc(ccc1OC(=O)c2ccccc2)C=C3C(=O)NC(=Nc4ccccc4Cl)S3

Chemical ID:

4311291

Name [?]:

[4-[[2-(2-chlorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenyl] benzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2)C=C3C(=O)NC(=Nc4ccccc4Cl)S3

InChi [?]:

InChI=1/C24H17ClN2O4S/c1-30-20-13-15(11-12-19(20)31-23(29)16-7-3-2-4-8-16)14-21-22(28)27-24(32-21)26-18-10-6-5-9-17(18)25/h2-14H,1H3,(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,28,27,13,17,29,26,6,7,4,18,5,12,30,25,8,3,19,20,10,23,31,24,22,21,11,2,9,32/E:(3,4)(7,8)/rA:32nCOCCCCCCOCOCCCCCCCCCONCNCCCCCCClS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s30;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₇ClN₂O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8972
Area:	686.076
Solvation:	-4.25471
Coulombic:	-58.3935

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	464.922
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.86
LogP (Chemaxon):	5.85

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value