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Chemical ID: 6844519

Chemical ID:

6844519

Name [?]:

4-(4-bromophenyl)-N-(o-tolylmethyleneamino)-3H-thiazol-2-imine

SMILES [?]:

Cc1ccccc1C=NN=c2[nH]c(cs2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C17H14BrN3S/c1-12-4-2-3-5-14(12)10-19-21-17-20-16(11-22-17)13-6-8-15(18)9-7-13/h2-11H,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,17,21,18,20,8,14,2,16,7,19,13,11,22,9,12,10,15/E:(6,7)(8,9)/rA:22nCCCCCCCCNNCNCCSCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;w10;s11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄BrN₃S
All Atoms:	36
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5758
Area:	531.475
Solvation:	-1.71109
Coulombic:	-18.9296

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	3
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	372.283
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.04
LogP (Chemaxon):	5.14

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