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Chemical ID: 4083032

CCOC(=O)c1ccc(cc1)c2ccc(o2)C=C3C(=O)N(C(=Nc4ccccc4)S3)C5CCCCC5

Chemical ID:

4083032

Name [?]:

ethyl 4-[5-[(3-cyclohexyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]-2-furyl]benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)c2ccc(o2)C=C3C(=O)N(C(=Nc4ccccc4)S3)C5CCCCC5

InChi [?]:

InChI=1/C29H28N2O4S/c1-2-34-28(33)21-15-13-20(14-16-21)25-18-17-24(35-25)19-26-27(32)31(23-11-7-4-8-12-23)29(36-26)30-22-9-5-3-6-10-22/h3,5-6,9-10,13-19,23H,2,4,7-8,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,27,34,26,28,33,35,25,29,32,36,8,10,7,11,14,13,17,9,6,24,31,15,12,18,19,4,22,23,21,20,5,3,16,30/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:36nCCOCOCCCCCCCCCCOCCCONCNCCCCCCSCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;d12;s13;d14;s12s15;s15;w17;s18;d19;s19;s21;w22;s23;s24;d25;s26;d27;d24s28;s18s22;s21;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₈N₂O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3863
Area:	689.819
Solvation:	-3.85915
Coulombic:	-52.744

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	7
Chiral:	2
Rigid Segments:	7

Chemical Properties

Molecular Weight:	500.61
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	6.07
LogP (Chemaxon):	6.47

Name Annotations

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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