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Chemical ID: 6998845

Chemical ID:

6998845

Name [?]:

4-[(4-phenyl-3H-thiazol-2-ylidene)aminoiminomethyl]phenol

SMILES [?]:

c1ccc(cc1)c2csc(=NN=Cc3ccc(cc3)O)[nH]2

InChi [?]:

InChI=1/C16H13N3OS/c20-14-8-6-12(7-9-14)10-17-19-16-18-15(11-21-16)13-4-2-1-3-5-13/h1-11,20H,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,15,19,16,18,13,8,14,4,17,7,10,12,21,11,20,9/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCCSCNNCCCCCCCON/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;w10;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s7s10;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃N₃OS
All Atoms:	34
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1647
Area:	513.465
Solvation:	-2.67194
Coulombic:	-34.286

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	3
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	295.36
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.4
LogP (Chemaxon):	3.59

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