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Chemical ID: 6473615

Chemical ID:

6473615

Name [?]:

5-[(4-methoxy-3-methyl-phenyl)methylene]-3-prop-2-ynyl-thiazolidine-2,4-dione

SMILES [?]:

Cc1cc(ccc1OC)C=C2C(=O)N(C(=O)S2)CC#C

InChi [?]:

InChI=1/C15H13NO3S/c1-4-7-16-14(17)13(20-15(16)18)9-11-5-6-12(19-3)10(2)8-11/h1,5-6,8-9H,7H2,2-3H3

InChi Info:

AuxInfo=1/0/N:20,1,9,19,5,6,18,3,10,2,4,7,11,12,15,14,13,16,8,17/rA:20nCCCCCCCOCCCCONCOSCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃NO₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.299
Area:	478.33
Solvation:	-3.65925
Coulombic:	-37.2788

Bond Count [?]

All:	21
Single:	14
Double:	6
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	287.335
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	1.99
LogP (Chemaxon):	2.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value