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Chemical ID: 7027244

Chemical ID:

7027244

Name [?]:

4-(4-chlorophenyl)-N-[(4-ethylphenyl)methyleneamino]thiazol-2-amine

SMILES [?]:

CCc1ccc(cc1)C=NNc2nc(cs2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H16ClN3S/c1-2-13-3-5-14(6-4-13)11-20-22-18-21-17(12-23-18)15-7-9-16(19)10-8-15/h3-12H,2H2,1H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,2,4,8,5,7,18,22,19,21,9,15,3,6,17,20,14,12,23,10,13,11,16/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCCCCCCCCCNNCNCCSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆ClN₃S
All Atoms:	39
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2108
Area:	577.734
Solvation:	-2.23258
Coulombic:	-19.4416

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	341.859
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.7
LogP (Chemaxon):	6.53

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