3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide

C19H16N2OS2 — CID 4587182

IUPAC3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESC=CCSc1nc2ccc(NC(=O)C=Cc3ccccc3)cc2s1
InChIInChI=1S/C19H16N2OS2/c1-2-12-23-19-21-16-10-9-15(13-17(16)24-19)20-18(22)11-8-14-6-4-3-5-7-14/h2-11,13H,1,12H2,(H,20,22)
InChIKeyHCPNWVRFJCZCKU-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.23
Rot. Bonds6

About 3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide

3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide (PubChem CID 4587182) has the molecular formula C19H16N2OS2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
PubChem CID4587182
Molecular FormulaC19H16N2OS2
Molecular Weight352.48 g/mol
Exact Mass352.07
IUPAC Name3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESC=CCSc1nc2ccc(NC(=O)C=Cc3ccccc3)cc2s1
InChIInChI=1S/C19H16N2OS2/c1-2-12-23-19-21-16-10-9-15(13-17(16)24-19)20-18(22)11-8-14-6-4-3-5-7-14/h2-11,13H,1,12H2,(H,20,22)
InChIKeyHCPNWVRFJCZCKU-UHFFFAOYSA-N
XLogP5.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
CID 94849717
N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
CID 5005103
(E)-N-(2H-benzotriazol-5-yl)-3-phenylprop-2-enamide
CID 22614183
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 25397818
(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 23095376
(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide
CID 6085818
2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 17136579
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
(E)-N-(1-benzothiophen-5-yl)-3-phenylprop-2-enamide
CID 2423036
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
2-acetamido-N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-phenylacetamide
CID 3856074

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The IUPAC name of 3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide (CID 4587182) is 3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide.
What is the SMILES notation for 3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The canonical SMILES for 3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide is C=CCSc1nc2ccc(NC(=O)C=Cc3ccccc3)cc2s1.
What is the InChIKey of 3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The InChIKey is HCPNWVRFJCZCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS2/c1-2-12-23-19-21-16-10-9-15(13-17(16)24-19)20-18(22)11-8-14-6-4-3-5-7-14/h2-11,13H,1,12H2,(H,20,22).
What are the key properties of 3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide?
3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide has a molecular weight of 352.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide is sourced from PubChem (CID 4587182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).