2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile

C17H13N5OS — CID 172634499

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile
SMILESCCOc1ccc2nc(Nc3nc4c(C#N)cccc4[nH]3)sc2c1
InChIInChI=1S/C17H13N5OS/c1-2-23-11-6-7-12-14(8-11)24-17(20-12)22-16-19-13-5-3-4-10(9-18)15(13)21-16/h3-8H,2H2,1H3,(H2,19,20,21,22)
InChIKeyBSCJLJKXWSUULH-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.19
Rot. Bonds4

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile

2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile (PubChem CID 172634499) has the molecular formula C17H13N5OS and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile
PubChem CID172634499
Molecular FormulaC17H13N5OS
Molecular Weight335.39 g/mol
Exact Mass335.08
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile
SMILESCCOc1ccc2nc(Nc3nc4c(C#N)cccc4[nH]3)sc2c1
InChIInChI=1S/C17H13N5OS/c1-2-23-11-6-7-12-14(8-11)24-17(20-12)22-16-19-13-5-3-4-10(9-18)15(13)21-16/h3-8H,2H2,1H3,(H2,19,20,21,22)
InChIKeyBSCJLJKXWSUULH-UHFFFAOYSA-N
XLogP4.19
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]pyridine-2-carbonitrile
CID 64587663
3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]pyrazine-2-carbonitrile
CID 62684349
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-1,3-benzothiazol-2-amine
CID 7109945
N-(3-ethoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 53414475
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108779484
N-(2-bromo-6-fluorophenyl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 107601409
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-methylpyridine-2-carboxamide
CID 39088470
N-(5-bromopyrimidin-2-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 63874590
2-N-(6-ethoxy-1,3-benzothiazol-2-yl)pyrimidine-2,4-diamine
CID 116796248
N-(2,4-dibromophenyl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908770
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile (CID 172634499) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile is CCOc1ccc2nc(Nc3nc4c(C#N)cccc4[nH]3)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile?
The InChIKey is BSCJLJKXWSUULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS/c1-2-23-11-6-7-12-14(8-11)24-17(20-12)22-16-19-13-5-3-4-10(9-18)15(13)21-16/h3-8H,2H2,1H3,(H2,19,20,21,22).
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile has a molecular weight of 335.39 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 172634499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).