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Chemical ID: 7149567

Chemical ID:

7149567

Name [?]:

2-(1,3-dimethylpyrazol-4-yl)-4,5-dihydro-2H-thiazole-4-carboxylate

SMILES [?]:

Cc1c(cn(n1)C)C2[NH2+]C(CS2)C(=O)[O-]

InChi [?]:

InChI=1/C9H13N3O2S/c1-5-6(3-12(2)11-5)8-10-7(4-15-8)9(13)14/h3,7-8,10H,4H2,1-2H3,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,7,4,11,2,3,10,8,13,9,6,5,14,15,12/E:(13,14)/rA:15cCCCCNNCCN+CCSCOO-/rB:s1;s2;d3;s4;d2s5;s5;s3;s8;s9;s10;s8s11;s10;d13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₃N₃O₂S
All Atoms:	28
Heavy Atoms:	15
Chiral Atoms:	2

ZAP Information [?]

Total:	-23.4366
Area:	390.731
Solvation:	-33.2048
Coulombic:	-12.1815

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	227.285
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	-0.32
LogP (Chemaxon):	-1.34

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