2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile

C12H10ClN3OS — CID 168581115

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile
SMILESCc1c(O)ccc(C#N)c1NCc1cnc(Cl)s1
InChIInChI=1S/C12H10ClN3OS/c1-7-10(17)3-2-8(4-14)11(7)15-5-9-6-16-12(13)18-9/h2-3,6,15,17H,5H2,1H3
InChIKeyGLHOJCCRNPVUMY-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.29
Rot. Bonds3

About 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile (PubChem CID 168581115) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile
PubChem CID168581115
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile
SMILESCc1c(O)ccc(C#N)c1NCc1cnc(Cl)s1
InChIInChI=1S/C12H10ClN3OS/c1-7-10(17)3-2-8(4-14)11(7)15-5-9-6-16-12(13)18-9/h2-3,6,15,17H,5H2,1H3
InChIKeyGLHOJCCRNPVUMY-UHFFFAOYSA-N
XLogP3.29
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzonitrile
CID 168584120
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
CID 168580519
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzene-1,4-diol
CID 168582764
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168584012
2-[3-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]phenol
CID 168581714
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile
CID 168582578
2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline
CID 168583607
2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-3-carbonitrile
CID 168582330
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,6-difluoroaniline
CID 168583939
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenol
CID 168584289

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile (CID 168581115) is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile is Cc1c(O)ccc(C#N)c1NCc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile?
The InChIKey is GLHOJCCRNPVUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-7-10(17)3-2-8(4-14)11(7)15-5-9-6-16-12(13)18-9/h2-3,6,15,17H,5H2,1H3.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile?
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile has a molecular weight of 279.75 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-hydroxy-3-methylbenzonitrile is sourced from PubChem (CID 168581115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).