2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile

C16H9BrN2S2 — CID 4222238

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)cc1)Sc1nc2ccccc2s1
InChIInChI=1S/C16H9BrN2S2/c17-12-7-5-11(6-8-12)9-13(10-18)20-16-19-14-3-1-2-4-15(14)21-16/h1-9H
InChIKeyKDLQLOCJPJPPPO-UHFFFAOYSA-N
MW373.30 g/mol
LogP5.72
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile (PubChem CID 4222238) has the molecular formula C16H9BrN2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
PubChem CID4222238
Molecular FormulaC16H9BrN2S2
Molecular Weight373.30 g/mol
Exact Mass371.94
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)cc1)Sc1nc2ccccc2s1
InChIInChI=1S/C16H9BrN2S2/c17-12-7-5-11(6-8-12)9-13(10-18)20-16-19-14-3-1-2-4-15(14)21-16/h1-9H
InChIKeyKDLQLOCJPJPPPO-UHFFFAOYSA-N
XLogP5.72
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.30
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 4216154
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 1266833
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 3630996
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126388384
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3988736
(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 1243315
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 6175429
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile
CID 4988699
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 4260958

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile (CID 4222238) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(Br)cc1)Sc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile?
The InChIKey is KDLQLOCJPJPPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2S2/c17-12-7-5-11(6-8-12)9-13(10-18)20-16-19-14-3-1-2-4-15(14)21-16/h1-9H.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile has a molecular weight of 373.30 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 4222238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).