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Chemical ID: 4103583

Chemical ID:

4103583

Name [?]:

N-(6-butylbenzothiazol-2-yl)benzamide

SMILES [?]:

CCCCc1ccc2c(c1)sc(n2)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C18H18N2OS/c1-2-3-7-13-10-11-15-16(12-13)22-18(19-15)20-17(21)14-8-5-4-6-9-14/h4-6,8-12H,2-3,7H2,1H3,(H,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,2,3,20,19,21,4,18,22,6,7,10,5,17,8,9,15,12,13,14,16,11/E:(5,6)(8,9)/rA:22nCCCCCCCCCCSCNNCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s8d12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₂OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1173
Area:	537.139
Solvation:	-2.31118
Coulombic:	-30.0608

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	310.414
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.94
LogP (Chemaxon):	5.79

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