2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile

C14H8ClN3S2 — CID 63081948

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Sc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H8ClN3S2/c15-9-2-1-8(7-16)12(5-9)19-14-18-11-4-3-10(17)6-13(11)20-14/h1-6H,17H2
InChIKeySCPWGCCBMAIEDZ-UHFFFAOYSA-N
MW317.83 g/mol
LogP4.55
Rot. Bonds2

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile (PubChem CID 63081948) has the molecular formula C14H8ClN3S2 and a molecular weight of 317.83 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile
PubChem CID63081948
Molecular FormulaC14H8ClN3S2
Molecular Weight317.83 g/mol
Exact Mass316.98
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Sc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H8ClN3S2/c15-9-2-1-8(7-16)12(5-9)19-14-18-11-4-3-10(17)6-13(11)20-14/h1-6H,17H2
InChIKeySCPWGCCBMAIEDZ-UHFFFAOYSA-N
XLogP4.55
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.83
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile (CID 63081948) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1Sc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile?
The InChIKey is SCPWGCCBMAIEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3S2/c15-9-2-1-8(7-16)12(5-9)19-14-18-11-4-3-10(17)6-13(11)20-14/h1-6H,17H2.
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile has a molecular weight of 317.83 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile is sourced from PubChem (CID 63081948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).