ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C16H18N2O5S2 — CID 6493262

IUPACethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccccc2)nc1C
InChIInChI=1S/C16H18N2O5S2/c1-3-23-15(20)14-11(2)17-16(24-14)18-13(19)9-10-25(21,22)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,17,18,19)
InChIKeyLOVWQMJIXIBIOQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.43
Rot. Bonds7

About ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6493262) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6493262
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Nameethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccccc2)nc1C
InChIInChI=1S/C16H18N2O5S2/c1-3-23-15(20)14-11(2)17-16(24-14)18-13(19)9-10-25(21,22)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,17,18,19)
InChIKeyLOVWQMJIXIBIOQ-UHFFFAOYSA-N
XLogP2.43
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 896898
ethyl 2-((2E)-3-phenylprop-2-enoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 681702
Methyl 4-methyl-2-{[3-(4-methylphenyl)acryloyl]amino}-1,3-thiazole-5-carboxylate
CID 896151
Methyl 4-methyl-2-[(2-thienylacetyl)amino]-1,3-thiazole-5-carboxylate
CID 1247203
Ethyl 2-{[(4-fluorophenyl)sulfonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 3160784
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(benzenesulfonyl)propanamide
CID 7189652
Ethyl 4-methyl-2-{[(4-methylphenyl)sulfonyl]amino}-1,3-thiazole-5-carboxylate
CID 742836
2-(4-Acetylamino-benzenesulfonylamino)-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 649325
2-Benzenesulfonylamino-4-methyl-thiazole-5-carboxylic acid ethyl ester
CID 921743
2-[[2-[[4-hydroxy-6-oxo-5-(phenylmethyl)-1H-pyrimidin-2-yl]thio]-1-oxoethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester
CID 2171218
N-(5-acetyl-4-methylthiazol-2-yl)-3-((4-fluorophenyl)sulfonyl)propanamide
CID 7254348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 6493262) is ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LOVWQMJIXIBIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-3-23-15(20)14-11(2)17-16(24-14)18-13(19)9-10-25(21,22)12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(benzenesulfonyl)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6493262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).