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Chemical ID: 6403142

COc1ccc(cc1[N+](=O)[O-])C=C2C(=O)N(C(=Nc3ccccc3)S2)C4CCCCC4

Chemical ID:

6403142

Name [?]:

3-cyclohexyl-5-[(4-methoxy-3-nitro-phenyl)methylene]-2-phenylimino-thiazolidin-4-one

SMILES [?]:

COc1ccc(cc1[N+](=O)[O-])C=C2C(=O)N(C(=Nc3ccccc3)S2)C4CCCCC4

InChi [?]:

InChI=1/C23H23N3O4S/c1-30-20-13-12-16(14-19(20)26(28)29)15-21-22(27)25(18-10-6-3-7-11-18)23(31-21)24-17-8-4-2-5-9-17/h2,4-5,8-9,12-15,18H,3,6-7,10-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,29,21,23,28,30,20,24,27,31,5,4,7,12,6,19,26,8,3,13,14,17,18,16,9,15,10,11,2,25/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:26.5/rA:31nCOCCCCCCN+OO-CCCONCNCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s13s17;s16;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	4.72026
Area:	606.122
Solvation:	-10.4328
Coulombic:	-42.9476

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	5
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	437.513
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.75
LogP (Chemaxon):	5.88

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