ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate

C18H21N3O5S2 — CID 26266832

IUPACethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C
InChIInChI=1S/C18H21N3O5S2/c1-3-26-17(23)15-12(2)19-18(27-15)20-16(22)13-6-8-14(9-7-13)28(24,25)21-10-4-5-11-21/h6-9H,3-5,10-11H2,1-2H3,(H,19,20,22)
InChIKeyVRFDISNJILQYQN-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.67
Rot. Bonds6

About ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 26266832) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID26266832
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Nameethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C
InChIInChI=1S/C18H21N3O5S2/c1-3-26-17(23)15-12(2)19-18(27-15)20-16(22)13-6-8-14(9-7-13)28(24,25)21-10-4-5-11-21/h6-9H,3-5,10-11H2,1-2H3,(H,19,20,22)
InChIKeyVRFDISNJILQYQN-UHFFFAOYSA-N
XLogP2.67
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 4598099
ethyl 2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266863
ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343975
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266801
2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110827995
2-methylpropyl 4-methyl-2-[[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 110828133
ethyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3263875
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7579199

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate (CID 26266832) is ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is VRFDISNJILQYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-3-26-17(23)15-12(2)19-18(27-15)20-16(22)13-6-8-14(9-7-13)28(24,25)21-10-4-5-11-21/h6-9H,3-5,10-11H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 26266832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).