(E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide

C17H13ClN2O3S3 — CID 10025410

IUPAC(E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\c2ccsc2)C(=O)Nc2ncc(Cl)s2)cc1
InChIInChI=1S/C17H13ClN2O3S3/c1-26(22,23)13-4-2-12(3-5-13)14(8-11-6-7-24-10-11)16(21)20-17-19-9-15(18)25-17/h2-10H,1H3,(H,19,20,21)/b14-8+
InChIKeyPANGSNIFWZSJFA-RIYZIHGNSA-N
MW424.96 g/mol
LogP4.44
Rot. Bonds5

About (E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide

(E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide (PubChem CID 10025410) has the molecular formula C17H13ClN2O3S3 and a molecular weight of 424.96 g/mol. Its IUPAC name is (E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
PubChem CID10025410
Molecular FormulaC17H13ClN2O3S3
Molecular Weight424.96 g/mol
Exact Mass423.98
IUPAC Name(E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
SMILESCS(=O)(=O)c1ccc(/C(=C\c2ccsc2)C(=O)Nc2ncc(Cl)s2)cc1
InChIInChI=1S/C17H13ClN2O3S3/c1-26(22,23)13-4-2-12(3-5-13)14(8-11-6-7-24-10-11)16(21)20-17-19-9-15(18)25-17/h2-10H,1H3,(H,19,20,21)/b14-8+
InChIKeyPANGSNIFWZSJFA-RIYZIHGNSA-N
XLogP4.44
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.96
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-methylsulfonylphenyl)-N,3-bis(1,3-thiazol-2-yl)prop-2-enamide
CID 10249892
N-(5-chloro-1,3-thiazol-2-yl)-2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetamide
CID 76630402
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide
CID 76631393
(E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)prop-2-enamide
CID 87324939
3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]thiophene
CID 52949357
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2-methoxyethoxyimino)acetamide
CID 76630698
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 104878878
[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid
CID 173075918
(E)-2-(4-methylsulfonylphenyl)-3-pyridin-3-ylprop-2-enoic acid
CID 21094111
(Z)-2-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 21094115
3-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 154241655
CID 89092361
CID 89092361

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide (CID 10025410) is (E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide is CS(=O)(=O)c1ccc(/C(=C\c2ccsc2)C(=O)Nc2ncc(Cl)s2)cc1.
What is the InChIKey of (E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide?
The InChIKey is PANGSNIFWZSJFA-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H13ClN2O3S3/c1-26(22,23)13-4-2-12(3-5-13)14(8-11-6-7-24-10-11)16(21)20-17-19-9-15(18)25-17/h2-10H,1H3,(H,19,20,21)/b14-8+.
What are the key properties of (E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide?
(E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide has a molecular weight of 424.96 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide is sourced from PubChem (CID 10025410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).