(E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

C21H20N4O4S2 — CID 55560645

IUPAC(E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CNC(=O)/C=C/c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N4O4S2/c1-31(28,29)25-17-10-8-16(9-11-17)18-14-30-21(23-18)24-20(27)13-22-19(26)12-7-15-5-3-2-4-6-15/h2-12,14,25H,13H2,1H3,(H,22,26)(H,23,24,27)/b12-7+
InChIKeyCUQVHRVWYHIJGS-KPKJPENVSA-N
MW456.55 g/mol
LogP2.95
Rot. Bonds8

About (E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 55560645) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID55560645
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name(E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CNC(=O)/C=C/c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N4O4S2/c1-31(28,29)25-17-10-8-16(9-11-17)18-14-30-21(23-18)24-20(27)13-22-19(26)12-7-15-5-3-2-4-6-15/h2-12,14,25H,13H2,1H3,(H,22,26)(H,23,24,27)/b12-7+
InChIKeyCUQVHRVWYHIJGS-KPKJPENVSA-N
XLogP2.95
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55437889
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 24568469
(Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 2183439
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]methanesulfonamide
CID 9330073
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-naphthalen-2-ylacetamide
CID 24568361
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860662
ethyl N-[3-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]carbamate
CID 38430064
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
CID 46667755
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
2-amino-N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 120552976
N-[3-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46573515
N-[4-[2-[[(E)-2-phenylethenyl]sulfonylamino]-1,3-thiazol-4-yl]phenyl]acetamide
CID 8504630

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 55560645) is (E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CNC(=O)/C=C/c3ccccc3)n2)cc1.
What is the InChIKey of (E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is CUQVHRVWYHIJGS-KPKJPENVSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-31(28,29)25-17-10-8-16(9-11-17)18-14-30-21(23-18)24-20(27)13-22-19(26)12-7-15-5-3-2-4-6-15/h2-12,14,25H,13H2,1H3,(H,22,26)(H,23,24,27)/b12-7+.
What are the key properties of (E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 456.55 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 55560645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).