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

C16H9N3O2S2 — CID 5222640

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc([N+](=O)[O-])cc1)Sc1nc2ccccc2s1
InChIInChI=1S/C16H9N3O2S2/c17-10-13(9-11-5-7-12(8-6-11)19(20)21)22-16-18-14-3-1-2-4-15(14)23-16/h1-9H
InChIKeyMLXCQFPFFGFQDM-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.86
Rot. Bonds4

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

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 5222640) has the molecular formula C16H9N3O2S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
PubChem CID5222640
Molecular FormulaC16H9N3O2S2
Molecular Weight339.40 g/mol
Exact Mass339.01
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc([N+](=O)[O-])cc1)Sc1nc2ccccc2s1
InChIInChI=1S/C16H9N3O2S2/c17-10-13(9-11-5-7-12(8-6-11)19(20)21)22-16-18-14-3-1-2-4-15(14)23-16/h1-9H
InChIKeyMLXCQFPFFGFQDM-UHFFFAOYSA-N
XLogP4.86
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 3630996
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4040162
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
CID 4222238
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126388557
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enenitrile
CID 2224318
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
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 44885960
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile (CID 5222640) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1ccc([N+](=O)[O-])cc1)Sc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is MLXCQFPFFGFQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2S2/c17-10-13(9-11-5-7-12(8-6-11)19(20)21)22-16-18-14-3-1-2-4-15(14)23-16/h1-9H.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 339.40 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 5222640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).