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Chemical ID: 4334170

Cc1ccc(cc1Cl)NC2=NC(=O)C(=Cc3ccc(o3)c4ccc(c(c4)[N+](=O)[O-])Cl)S2

Chemical ID:

4334170

Name [?]:

2-(3-chloro-4-methyl-phenyl)amino-5-[[5-(4-chloro-3-nitro-phenyl)-2-furyl]methylene]thiazol-4-one

SMILES [?]:

Cc1ccc(cc1Cl)NC2=NC(=O)C(=Cc3ccc(o3)c4ccc(c(c4)[N+](=O)[O-])Cl)S2

InChi [?]:

InChI=1/C21H13Cl2N3O4S/c1-11-2-4-13(9-16(11)23)24-21-25-20(27)19(31-21)10-14-5-7-18(30-14)12-3-6-15(22)17(8-12)26(28)29/h2-10H,1H3,(H,24,25,27)

InChi Info:

AuxInfo=1/1/N:1,3,22,4,17,23,18,26,6,15,2,21,5,16,24,7,25,19,14,12,10,30,8,9,11,27,13,28,29,20,31/E:(28,29)/CRV:26.5/rA:31nCCCCCCCClNCNCOCCCCCCOCCCCCCN+OO-ClS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;s24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₃Cl₂N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.73785
Area:	660.984
Solvation:	-8.78676
Coulombic:	-46.1279

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	474.317
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.25
LogP (Chemaxon):	6.06

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

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

Chemical Mix	Source	External ID	Descriptor	Value