2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile

C15H12N4OS — CID 107466529

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C15H12N4OS/c1-20-12-4-2-3-9(8-16)14(12)19-15-18-11-6-5-10(17)7-13(11)21-15/h2-7H,17H2,1H3,(H,18,19)
InChIKeyXKRBGQZYLFPBJO-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.50
Rot. Bonds3

About 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile

2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile (PubChem CID 107466529) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile
PubChem CID107466529
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C15H12N4OS/c1-20-12-4-2-3-9(8-16)14(12)19-15-18-11-6-5-10(17)7-13(11)21-15/h2-7H,17H2,1H3,(H,18,19)
InChIKeyXKRBGQZYLFPBJO-UHFFFAOYSA-N
XLogP3.50
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile
CID 107466514
2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine
CID 82857943
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile
CID 107468954
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile
CID 107106288
2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
CID 107466454
2-[(3-amino-5-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107466443
2-[(4-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile
CID 107466505
2-(2-aminoanilino)-3-methoxybenzonitrile
CID 107466495
N-(2,6-dibromophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 107601400
2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile
CID 107466457
2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine
CID 63402912
5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107926862

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile (CID 107466529) is 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile is COc1cccc(C#N)c1Nc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile?
The InChIKey is XKRBGQZYLFPBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-20-12-4-2-3-9(8-16)14(12)19-15-18-11-6-5-10(17)7-13(11)21-15/h2-7H,17H2,1H3,(H,18,19).
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile?
2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile has a molecular weight of 296.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 107466529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).