2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile

C15H10N2OS2 — CID 2984361

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
SMILESCc1ccc(C=C(C#N)Sc2nc3ccccc3s2)o1
InChIInChI=1S/C15H10N2OS2/c1-10-6-7-11(18-10)8-12(9-16)19-15-17-13-4-2-3-5-14(13)20-15/h2-8H,1H3
InChIKeyUTSGAVKSEFFVSY-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.85
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile (PubChem CID 2984361) has the molecular formula C15H10N2OS2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
PubChem CID2984361
Molecular FormulaC15H10N2OS2
Molecular Weight298.39 g/mol
Exact Mass298.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
SMILESCc1ccc(C=C(C#N)Sc2nc3ccccc3s2)o1
InChIInChI=1S/C15H10N2OS2/c1-10-6-7-11(18-10)8-12(9-16)19-15-17-13-4-2-3-5-14(13)20-15/h2-8H,1H3
InChIKeyUTSGAVKSEFFVSY-UHFFFAOYSA-N
XLogP4.85
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4040162
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 3262712
methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 6046239
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
CID 4222238
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 1266833
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 6183247
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
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
(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 1243315
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 3630996

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile (CID 2984361) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile is Cc1ccc(C=C(C#N)Sc2nc3ccccc3s2)o1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile?
The InChIKey is UTSGAVKSEFFVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2OS2/c1-10-6-7-11(18-10)8-12(9-16)19-15-17-13-4-2-3-5-14(13)20-15/h2-8H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile has a molecular weight of 298.39 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2984361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).