(E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide

C16H13N3O3S3 — CID 10249892

IUPAC(E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\c2nccs2)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C16H13N3O3S3/c1-25(21,22)12-4-2-11(3-5-12)13(10-14-17-6-8-23-14)15(20)19-16-18-7-9-24-16/h2-10H,1H3,(H,18,19,20)/b13-10+
InChIKeyLFHWQRNWABSAOQ-JLHYYAGUSA-N
MW391.50 g/mol
LogP3.18
Rot. Bonds5

About (E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 10249892) has the molecular formula C16H13N3O3S3 and a molecular weight of 391.50 g/mol. Its IUPAC name is (E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID10249892
Molecular FormulaC16H13N3O3S3
Molecular Weight391.50 g/mol
Exact Mass391.01
IUPAC Name(E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\c2nccs2)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C16H13N3O3S3/c1-25(21,22)12-4-2-11(3-5-12)13(10-14-17-6-8-23-14)15(20)19-16-18-7-9-24-16/h2-10H,1H3,(H,18,19,20)/b13-10+
InChIKeyLFHWQRNWABSAOQ-JLHYYAGUSA-N
XLogP3.18
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 21094115
(E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 10025410
4-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295292
2-(4-cyanophenyl)-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 85152597
2-(4-chlorophenyl)sulfanyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 87417960
3-[(3S,4R)-3,4-difluorocyclopentyl]-2-[4-(2-methoxyethylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 123572673
3-amino-6-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)pyrazine-2-carboxamide
CID 130206353
(E)-3-cyclopentyl-2-[6-(methanesulfonamido)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 11741248
3-[2-(hydroxymethyl)prop-2-enyl]-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 10049120
4-[cyclopentyl(methyl)sulfamoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 7656045
2-(4-methylsulfonylphenyl)-2-(4-phenylphenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 24960870
2-[(4-methylphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 3613699

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide (CID 10249892) is (E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\c2nccs2)C(=O)Nc2nccs2)cc1.
What is the InChIKey of (E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is LFHWQRNWABSAOQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H13N3O3S3/c1-25(21,22)12-4-2-11(3-5-12)13(10-14-17-6-8-23-14)15(20)19-16-18-7-9-24-16/h2-10H,1H3,(H,18,19,20)/b13-10+.
What are the key properties of (E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 391.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 10249892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).