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Chemical ID: 5800075

Cc1cccc(c1)C(=O)Oc2ccc(cc2)C=C3C(=O)NC(=Nc4ccccc4Cl)S3

Chemical ID:

5800075

Name [?]:

[4-[[2-(2-chlorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenyl] 3-methylbenzoate

SMILES [?]:

Cc1cccc(c1)C(=O)Oc2ccc(cc2)C=C3C(=O)NC(=Nc4ccccc4Cl)S3

InChi [?]:

InChI=1/C24H17ClN2O3S/c1-15-5-4-6-17(13-15)23(29)30-18-11-9-16(10-12-18)14-21-22(28)27-24(31-21)26-20-8-3-2-7-19(20)25/h2-14H,1H3,(H,26,27,28)

InChi Info:

AuxInfo=1/1/N:1,27,26,4,3,5,28,25,13,15,12,16,7,17,2,14,6,11,29,24,18,19,8,22,30,23,21,20,9,10,31/E:(9,10)(11,12)/rA:31nCCCCCCCCOOCCCCCCCCCONCNCCCCCCClS/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;d19;s19;s21;w22;s23;s24;d25;s26;d27;d24s28;s29;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₇ClN₂O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1345
Area:	679.583
Solvation:	-2.85502
Coulombic:	-51.1082

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	5
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	448.922
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.65
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

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value