(E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide

C24H17FN2O2S2 — CID 94849717

IUPAC(E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C24H17FN2O2S2/c25-18-9-7-17(8-10-18)21(28)15-30-24-27-20-12-11-19(14-22(20)31-24)26-23(29)13-6-16-4-2-1-3-5-16/h1-14H,15H2,(H,26,29)/b13-6+
InChIKeyVCWVPZNSFGLODX-AWNIVKPZSA-N
MW448.54 g/mol
LogP6.06
Rot. Bonds7

About (E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide

(E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide (PubChem CID 94849717) has the molecular formula C24H17FN2O2S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
PubChem CID94849717
Molecular FormulaC24H17FN2O2S2
Molecular Weight448.54 g/mol
Exact Mass448.07
IUPAC Name(E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C24H17FN2O2S2/c25-18-9-7-17(8-10-18)21(28)15-30-24-27-20-12-11-19(14-22(20)31-24)26-23(29)13-6-16-4-2-1-3-5-16/h1-14H,15H2,(H,26,29)/b13-6+
InChIKeyVCWVPZNSFGLODX-AWNIVKPZSA-N
XLogP6.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 4587182
2-fluoro-N-(2-phenacylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 1018306
N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
CID 5005103
N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 91270178
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 25397818
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268724
(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901911
(E)-N-(2H-benzotriazol-5-yl)-3-phenylprop-2-enamide
CID 22614183
4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 124530269
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
2-[[6-[(3-chloro-4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 46268732

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide (CID 94849717) is (E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of (E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide?
The InChIKey is VCWVPZNSFGLODX-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H17FN2O2S2/c25-18-9-7-17(8-10-18)21(28)15-30-24-27-20-12-11-19(14-22(20)31-24)26-23(29)13-6-16-4-2-1-3-5-16/h1-14H,15H2,(H,26,29)/b13-6+.
What are the key properties of (E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide?
(E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide has a molecular weight of 448.54 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 94849717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).