N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide

C14H14N2O3S2 — CID 91943012

IUPACN-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
SMILESCc1ncsc1C=CC(=O)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C14H14N2O3S2/c1-10-14(20-9-15-10)7-6-13(17)11-4-3-5-12(8-11)16-21(2,18)19/h3-9,16H,1-2H3
InChIKeyAYDPOAZLVYDFFD-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.72
Rot. Bonds5

About N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide

N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide (PubChem CID 91943012) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
PubChem CID91943012
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameN-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
SMILESCc1ncsc1C=CC(=O)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C14H14N2O3S2/c1-10-14(20-9-15-10)7-6-13(17)11-4-3-5-12(8-11)16-21(2,18)19/h3-9,16H,1-2H3
InChIKeyAYDPOAZLVYDFFD-UHFFFAOYSA-N
XLogP2.72
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.72
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

N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
CID 166234453
(E)-1-(4-fluorophenyl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 75407857
N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide
CID 87742571
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503
3-(methanesulfonamido)benzoic acid;2-methylpyridine
CID 174337285
N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide
CID 71150508
4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 164991541
N-(3-acetylphenyl)methanesulfonamide;1-(3-aminophenyl)ethanone
CID 157447458
N-[3-(4-chlorobenzoyl)phenyl]methanesulfonamide
CID 110427114
N-[4-[(Z)-3-pyridin-3-ylprop-2-enoyl]phenyl]methanesulfonamide
CID 97464244
3-(4-methyl-1,3-thiazol-5-yl)-1-(2-pyrazol-1-ylphenyl)prop-2-en-1-one
CID 71870870
N-(benzimidazol-1-yl)-3-(methanesulfonamido)benzamide
CID 18126221

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide (CID 91943012) is N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide is Cc1ncsc1C=CC(=O)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide?
The InChIKey is AYDPOAZLVYDFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-10-14(20-9-15-10)7-6-13(17)11-4-3-5-12(8-11)16-21(2,18)19/h3-9,16H,1-2H3.
What are the key properties of N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide?
N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide has a molecular weight of 322.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 91943012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).