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Chemical ID: 7136649

Chemical ID:

7136649

Name [?]:

5-[(3,4-dimethoxyphenyl)methylene]-2-(3-pyridylamino)thiazol-4-one

SMILES [?]:

COc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3cccnc3

InChi [?]:

InChI=1/C17H15N3O3S/c1-22-13-6-5-11(8-14(13)23-2)9-15-16(21)20-17(24-15)19-12-4-3-7-18-10-12/h3-10H,1-2H3,(H,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,10,21,20,5,4,22,7,11,24,6,19,3,8,12,13,16,23,18,15,14,2,9,17/rA:24nCOCCCCCCOCCCCONCSNCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₃O₃S
All Atoms:	39
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	7.54323
Area:	537.958
Solvation:	-5.90573
Coulombic:	-46.7745

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	341.385
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.66
LogP (Chemaxon):	2.39

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