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Chemical ID: 4762760

Chemical ID:

4762760

Name [?]:

4-methyl-2-[3-methyl-5-methylsulfanyl-4-(1H-pyrazol-3-yl)-2-thienyl]-thiazole

SMILES [?]:

Cc1csc(n1)c2c(c(c(s2)SC)c3cc[nH]n3)C

InChi [?]:

InChI=1/C13H13N3S3/c1-7-6-18-12(15-7)11-8(2)10(13(17-3)19-11)9-4-5-14-16-9/h4-6H,1-3H3,(H,14,16)

InChi Info:

AuxInfo=1/1/N:1,19,13,15,16,3,2,8,14,9,7,5,10,17,6,18,12,4,11/rA:19nCCCSCNCCCCSSCCCCNNC/rB:s1;d2;s3;s4;s2d5;s5;d7;s8;d9;s7s10;s10;s12;s9;s14;d15;s16;d14s17;s8;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃S₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.84567
Area:	471.21
Solvation:	-1.93458
Coulombic:	-16.2369

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	307.461
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	2.76
LogP (Chemaxon):	3.73

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value