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Chemical ID: 6275410

Chemical ID:

6275410

Name [?]:

N-(6-methyl-3-prop-2-ynyl-benzothiazol-2-ylidene)cyclohexanecarboxamide

SMILES [?]:

Cc1ccc2c(c1)sc(=NC(=O)C3CCCCC3)n2CC#C

InChi [?]:

InChI=1/C18H20N2OS/c1-3-11-20-15-10-9-13(2)12-16(15)22-18(20)19-17(21)14-7-5-4-6-8-14/h1,9-10,12,14H,4-8,11H2,2H3

InChi Info:

AuxInfo=1/0/N:22,1,21,16,15,17,14,18,3,4,20,7,2,13,5,6,11,9,10,19,12,8/E:(5,6)(7,8)/rA:22nCCCCCCCSCNCOCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;w9;s10;d11;s11;s13;s14;s15;s16;s13s17;s5s9;s19;s20;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀N₂OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8375
Area:	515.474
Solvation:	-2.04934
Coulombic:	-26.4428

Bond Count [?]

All:	24
Single:	18
Double:	5
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	312.43
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.75
LogP (Chemaxon):	5.51

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