4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile

C15H10ClN3S — CID 107807802

IUPAC4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C15H10ClN3S/c16-11-7-10(8-17)5-6-12(11)18-9-15-19-13-3-1-2-4-14(13)20-15/h1-7,18H,9H2
InChIKeyFXNHCVOCPIGIBU-UHFFFAOYSA-N
MW299.79 g/mol
LogP4.43
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile

4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile (PubChem CID 107807802) has the molecular formula C15H10ClN3S and a molecular weight of 299.79 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
PubChem CID107807802
Molecular FormulaC15H10ClN3S
Molecular Weight299.79 g/mol
Exact Mass299.03
IUPAC Name4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCc2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C15H10ClN3S/c16-11-7-10(8-17)5-6-12(11)18-9-15-19-13-3-1-2-4-14(13)20-15/h1-7,18H,9H2
InChIKeyFXNHCVOCPIGIBU-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

N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
2-(1,3-benzothiazol-2-ylmethylamino)-5-bromobenzonitrile
CID 82708015
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
4-[(3-aminothiophen-2-yl)methylamino]-3-chlorobenzonitrile
CID 107807636
1-N-(1,3-benzothiazol-2-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759597

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile (CID 107807802) is 4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile is N#Cc1ccc(NCc2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile?
The InChIKey is FXNHCVOCPIGIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3S/c16-11-7-10(8-17)5-6-12(11)18-9-15-19-13-3-1-2-4-14(13)20-15/h1-7,18H,9H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile?
4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile 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-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile is sourced from PubChem (CID 107807802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).