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Chemical ID: 4347522

c1cc(cc(c1)O)NC2=NC(=O)C(=CC(=Cc3ccc(cc3)[N+](=O)[O-])Cl)S2

Chemical ID:

4347522

Name [?]:

5-[2-chloro-3-(4-nitrophenyl)-prop-2-enylidene]-2-(3-hydroxyphenyl)amino-thiazol-4-one

SMILES [?]:

c1cc(cc(c1)O)NC2=NC(=O)C(=CC(=Cc3ccc(cc3)[N+](=O)[O-])Cl)S2

InChi [?]:

InChI=1/C18H12ClN3O4S/c19-12(8-11-4-6-14(7-5-11)22(25)26)9-16-17(24)21-18(27-16)20-13-2-1-3-15(23)10-13/h1-10,23H,(H,20,21,24)

InChi Info:

AuxInfo=1/1/N:1,2,6,18,22,19,21,16,14,4,17,15,3,20,5,13,11,9,26,8,10,23,7,12,24,25,27/E:(4,5)(6,7)(25,26)/CRV:22.5/rA:27nCCCCCCONCNCOCCCCCCCCCCN+OO-ClS/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s11;w13;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s15;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₂ClN₃O₄S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.1837
Area:	601.057
Solvation:	-8.84272
Coulombic:	-56.7854

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	5
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	401.824
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.53
LogP (Chemaxon):	4.73

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