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Chemical ID: 3996412

Chemical ID:

3996412

Name [?]:

N-[4-(2,4-dimethoxyphenyl)thiazol-2-yl]-3-nitrido-propanamide

SMILES [?]:

COc1ccc(c(c1)OC)c2csc(n2)NC(=O)CC#N

InChi [?]:

InChI=1/C14H13N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-21-14(16-11)17-13(18)5-6-15/h3-4,7-8H,5H2,1-2H3,(H,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,10,4,5,19,20,8,12,3,6,11,7,17,14,21,15,16,18,2,9,13/rA:21nCOCCCCCCOCCCSCNNCOCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃N₃O₃S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	5.91802
Area:	500.923
Solvation:	-6.60504
Coulombic:	-39.3064

Bond Count [?]

All:	22
Single:	15
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	303.337
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.26
LogP (Chemaxon):	2.41

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