2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile

C15H13N3O3S — CID 5196235

IUPAC2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
SMILESCC1CCc2nc(C(C#N)=Cc3ccc([N+](=O)[O-])o3)sc2C1
InChIInChI=1S/C15H13N3O3S/c1-9-2-4-12-13(6-9)22-15(17-12)10(8-16)7-11-3-5-14(21-11)18(19)20/h3,5,7,9H,2,4,6H2,1H3
InChIKeyFYYITMCZRYWOBE-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.83
Rot. Bonds3

About 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile

2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile (PubChem CID 5196235) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
PubChem CID5196235
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
SMILESCC1CCc2nc(C(C#N)=Cc3ccc([N+](=O)[O-])o3)sc2C1
InChIInChI=1S/C15H13N3O3S/c1-9-2-4-12-13(6-9)22-15(17-12)10(8-16)7-11-3-5-14(21-11)18(19)20/h3,5,7,9H,2,4,6H2,1H3
InChIKeyFYYITMCZRYWOBE-UHFFFAOYSA-N
XLogP3.83
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.83
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

(E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6260610
(Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 92969026
3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 5091506
(E)-3-(5-nitrofuran-2-yl)-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194014
(E)-3-(2,5-dimethoxyphenyl)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 7689944
(E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 7741892
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6152922
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6019422
(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 25111457
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 3749661
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 6062957
2-[1-(1,3-benzothiazol-2-yl)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzothiazole
CID 4051083

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile (CID 5196235) is 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile is CC1CCc2nc(C(C#N)=Cc3ccc([N+](=O)[O-])o3)sc2C1.
What is the InChIKey of 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
The InChIKey is FYYITMCZRYWOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-9-2-4-12-13(6-9)22-15(17-12)10(8-16)7-11-3-5-14(21-11)18(19)20/h3,5,7,9H,2,4,6H2,1H3.
What are the key properties of 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile?
2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile has a molecular weight of 315.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5196235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).