ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate

C18H20N4O5S3 — CID 5190047

IUPACethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=S)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C18H20N4O5S3/c1-2-27-16(24)14-11-29-18(19-14)21-17(28)20-15(23)12-5-7-13(8-6-12)30(25,26)22-9-3-4-10-22/h5-8,11H,2-4,9-10H2,1H3,(H2,19,20,21,23,28)
InChIKeyUETKWZANQQAUQF-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.23
Rot. Bonds6

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

ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate (PubChem CID 5190047) has the molecular formula C18H20N4O5S3 and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
PubChem CID5190047
Molecular FormulaC18H20N4O5S3
Molecular Weight468.58 g/mol
Exact Mass468.06
IUPAC Nameethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=S)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C18H20N4O5S3/c1-2-27-16(24)14-11-29-18(19-14)21-17(28)20-15(23)12-5-7-13(8-6-12)30(25,26)22-9-3-4-10-22/h5-8,11H,2-4,9-10H2,1H3,(H2,19,20,21,23,28)
InChIKeyUETKWZANQQAUQF-UHFFFAOYSA-N
XLogP2.23
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333508
ethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333395
ethyl 2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333562
ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 55333774
ethyl 2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 55333561
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 40850830
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 4598099

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate (CID 5190047) is ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=S)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1.
What is the InChIKey of ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is UETKWZANQQAUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S3/c1-2-27-16(24)14-11-29-18(19-14)21-17(28)20-15(23)12-5-7-13(8-6-12)30(25,26)22-9-3-4-10-22/h5-8,11H,2-4,9-10H2,1H3,(H2,19,20,21,23,28).
What are the key properties of ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5190047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).