3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide

C17H13FN2OS — CID 4806053

IUPAC3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
SMILESCc1cc(F)ccc1NC(=O)C=Cc1nc2ccccc2s1
InChIInChI=1S/C17H13FN2OS/c1-11-10-12(18)6-7-13(11)19-16(21)8-9-17-20-14-4-2-3-5-15(14)22-17/h2-10H,1H3,(H,19,21)
InChIKeyPUTITPIAJZIRKD-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.40
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide (PubChem CID 4806053) has the molecular formula C17H13FN2OS and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
PubChem CID4806053
Molecular FormulaC17H13FN2OS
Molecular Weight312.37 g/mol
Exact Mass312.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
SMILESCc1cc(F)ccc1NC(=O)C=Cc1nc2ccccc2s1
InChIInChI=1S/C17H13FN2OS/c1-11-10-12(18)6-7-13(11)19-16(21)8-9-17-20-14-4-2-3-5-15(14)22-17/h2-10H,1H3,(H,19,21)
InChIKeyPUTITPIAJZIRKD-UHFFFAOYSA-N
XLogP4.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
(E)-N-(4-fluoro-2-methylphenyl)-3-quinoxalin-2-ylprop-2-enamide
CID 26239755
ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
CID 7768304
3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
CID 76856997
(E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide
CID 7923213
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738743
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 55777240
(E)-N-(4-fluoro-2-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 8863833
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738716
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
(E)-3-(1,3-benzothiazol-2-yl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 16549508

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide (CID 4806053) is 3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide is Cc1cc(F)ccc1NC(=O)C=Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
The InChIKey is PUTITPIAJZIRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2OS/c1-11-10-12(18)6-7-13(11)19-16(21)8-9-17-20-14-4-2-3-5-15(14)22-17/h2-10H,1H3,(H,19,21).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide has a molecular weight of 312.37 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4806053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).