(E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

C14H13FN2O3S2 — CID 75408115

IUPAC(E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)/C=C/c2cnc(C)s2)c(F)c1
InChIInChI=1S/C14H13FN2O3S2/c1-9-3-5-13(12(15)7-9)22(19,20)17-14(18)6-4-11-8-16-10(2)21-11/h3-8H,1-2H3,(H,17,18)/b6-4+
InChIKeyANEWBRJABRCWPX-GQCTYLIASA-N
MW340.40 g/mol
LogP2.42
Rot. Bonds4

About (E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide

(E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 75408115) has the molecular formula C14H13FN2O3S2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
PubChem CID75408115
Molecular FormulaC14H13FN2O3S2
Molecular Weight340.40 g/mol
Exact Mass340.04
IUPAC Name(E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)/C=C/c2cnc(C)s2)c(F)c1
InChIInChI=1S/C14H13FN2O3S2/c1-9-3-5-13(12(15)7-9)22(19,20)17-14(18)6-4-11-8-16-10(2)21-11/h3-8H,1-2H3,(H,17,18)/b6-4+
InChIKeyANEWBRJABRCWPX-GQCTYLIASA-N
XLogP2.42
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide (CID 75408115) is (E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is Cc1ccc(S(=O)(=O)NC(=O)/C=C/c2cnc(C)s2)c(F)c1.
What is the InChIKey of (E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is ANEWBRJABRCWPX-GQCTYLIASA-N. The full InChI is InChI=1S/C14H13FN2O3S2/c1-9-3-5-13(12(15)7-9)22(19,20)17-14(18)6-4-11-8-16-10(2)21-11/h3-8H,1-2H3,(H,17,18)/b6-4+.
What are the key properties of (E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 340.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-fluoro-4-methylphenyl)sulfonyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 75408115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).