4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile

C15H10ClN3S — CID 62268603

IUPAC4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nc3cccc(Cl)c3s2)cc1
InChIInChI=1S/C15H10ClN3S/c16-12-2-1-3-13-14(12)20-15(19-13)18-9-11-6-4-10(8-17)5-7-11/h1-7H,9H2,(H,18,19)
InChIKeySRDRNGRZIVFONM-UHFFFAOYSA-N
MW299.79 g/mol
LogP4.43
Rot. Bonds3

About 4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile

4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile (PubChem CID 62268603) has the molecular formula C15H10ClN3S and a molecular weight of 299.79 g/mol. Its IUPAC name is 4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
PubChem CID62268603
Molecular FormulaC15H10ClN3S
Molecular Weight299.79 g/mol
Exact Mass299.03
IUPAC Name4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nc3cccc(Cl)c3s2)cc1
InChIInChI=1S/C15H10ClN3S/c16-12-2-1-3-13-14(12)20-15(19-13)18-9-11-6-4-10(8-17)5-7-11/h1-7H,9H2,(H,18,19)
InChIKeySRDRNGRZIVFONM-UHFFFAOYSA-N
XLogP4.43
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
3-chloro-4-[(7-chloro-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107809136
4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile
CID 79142596
2-(benzylamino)-4-chloro-1,3-thiazole-5-carbonitrile
CID 3813841
4-[(2-amino-6-chloroanilino)methyl]benzonitrile
CID 62267898
7-chloro-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 55171385
5-[(4-chlorophenyl)methylamino]-1,3,4-thiadiazole-2-carbonitrile
CID 68594410
4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 65271687
7-chloro-N-[(3-ethyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 82741856
4-[(2-chloro-6-nitroanilino)methyl]benzonitrile
CID 62084426
7-chloro-N-(2-pyridin-3-ylethyl)-1,3-benzothiazol-2-amine
CID 60912919
7-chloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 106375161

Frequently Asked Questions

What is the IUPAC name of 4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile (CID 62268603) is 4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2nc3cccc(Cl)c3s2)cc1.
What is the InChIKey of 4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile?
The InChIKey is SRDRNGRZIVFONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3S/c16-12-2-1-3-13-14(12)20-15(19-13)18-9-11-6-4-10(8-17)5-7-11/h1-7H,9H2,(H,18,19).
What are the key properties of 4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile?
4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile has a molecular weight of 299.79 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7-chloro-1,3-benzothiazol-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 62268603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).