(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide

C17H13FN2O3S2 — CID 2666768

IUPAC(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cccc(F)c3)sc2c1
InChIInChI=1S/C17H13FN2O3S2/c1-25(22,23)13-6-7-14-15(10-13)24-17(19-14)20-16(21)8-5-11-3-2-4-12(18)9-11/h2-10H,1H3,(H,19,20,21)/b8-5+
InChIKeyCDFFSVXSXDIUQM-VMPITWQZSA-N
MW376.43 g/mol
LogP3.49
Rot. Bonds4

About (E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 2666768) has the molecular formula C17H13FN2O3S2 and a molecular weight of 376.43 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID2666768
Molecular FormulaC17H13FN2O3S2
Molecular Weight376.43 g/mol
Exact Mass376.04
IUPAC Name(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cccc(F)c3)sc2c1
InChIInChI=1S/C17H13FN2O3S2/c1-25(22,23)13-6-7-14-15(10-13)24-17(19-14)20-16(21)8-5-11-3-2-4-12(18)9-11/h2-10H,1H3,(H,19,20,21)/b8-5+
InChIKeyCDFFSVXSXDIUQM-VMPITWQZSA-N
XLogP3.49
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.49
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

(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 1220189
(E)-3-(3,4-diethoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19177921
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
3-(3-chlorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4123336
(E)-3-(3-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6056994
(E)-3-(3-bromophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7919941
2-(2,5-difluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 167986896
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712
(E)-N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-phenylprop-2-enamide
CID 6085818
(4-fluorophenyl) N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
CID 57422910
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 56572225

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 2666768) is (E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide is CS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cccc(F)c3)sc2c1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is CDFFSVXSXDIUQM-VMPITWQZSA-N. The full InChI is InChI=1S/C17H13FN2O3S2/c1-25(22,23)13-6-7-14-15(10-13)24-17(19-14)20-16(21)8-5-11-3-2-4-12(18)9-11/h2-10H,1H3,(H,19,20,21)/b8-5+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 376.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2666768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).