4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride

C18H15ClN4OS — CID 87944484

IUPAC4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride
SMILESCOc1ccc(C#N)cc1Nc1nc2c(ccc3c2ccn3C)s1.Cl
InChIInChI=1S/C18H14N4OS.ClH/c1-22-8-7-12-14(22)4-6-16-17(12)21-18(24-16)20-13-9-11(10-19)3-5-15(13)23-2;/h3-9H,1-2H3,(H,20,21);1H
InChIKeyFXHQSHWATIFGDJ-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.83
Rot. Bonds3

About 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride

4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride (PubChem CID 87944484) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride
PubChem CID87944484
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC Name4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride
SMILESCOc1ccc(C#N)cc1Nc1nc2c(ccc3c2ccn3C)s1.Cl
InChIInChI=1S/C18H14N4OS.ClH/c1-22-8-7-12-14(22)4-6-16-17(12)21-18(24-16)20-13-9-11(10-19)3-5-15(13)23-2;/h3-9H,1-2H3,(H,20,21);1H
InChIKeyFXHQSHWATIFGDJ-UHFFFAOYSA-N
XLogP4.83
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride with MolForge

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Related Compounds

4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile
CID 87944232
4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride
CID 89239854
N-(5-chloro-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
CID 87944343
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
CID 87944171
N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine
CID 123212667
N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87944407
3-(3-aminopropylamino)-4-methoxybenzonitrile
CID 106951112
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine
CID 71479090
N-(5-chloro-2-methoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 78908750
methyl 2-(5-cyano-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424241

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride?
The IUPAC name of 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride (CID 87944484) is 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride.
What is the SMILES notation for 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride?
The canonical SMILES for 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride is COc1ccc(C#N)cc1Nc1nc2c(ccc3c2ccn3C)s1.Cl.
What is the InChIKey of 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride?
The InChIKey is FXHQSHWATIFGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS.ClH/c1-22-8-7-12-14(22)4-6-16-17(12)21-18(24-16)20-13-9-11(10-19)3-5-15(13)23-2;/h3-9H,1-2H3,(H,20,21);1H.
What are the key properties of 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride?
4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride has a molecular weight of 370.87 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride is sourced from PubChem (CID 87944484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).