ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate

C13H13N3O4S2 — CID 2293436

IUPACethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccco2)nc1C
InChIInChI=1S/C13H13N3O4S2/c1-3-19-11(18)9-7(2)14-13(22-9)16-12(21)15-10(17)8-5-4-6-20-8/h4-6H,3H2,1-2H3,(H2,14,15,16,17,21)
InChIKeyVOIQFWHGPXADHK-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.35
Rot. Bonds4

About ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2293436) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2293436
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Nameethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccco2)nc1C
InChIInChI=1S/C13H13N3O4S2/c1-3-19-11(18)9-7(2)14-13(22-9)16-12(21)15-10(17)8-5-4-6-20-8/h4-6H,3H2,1-2H3,(H2,14,15,16,17,21)
InChIKeyVOIQFWHGPXADHK-UHFFFAOYSA-N
XLogP2.35
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl [2-(2-furoylamino)-1,3-thiazol-4-yl]acetate
CID 674924
N-(5-Acetyl-4-methyl-2-thiazolyl)-5-bromo-2-furancarboxamide
CID 896250
N,N,4-trimethyl-2-[[(5-methyl-2-furanyl)-oxomethyl]amino]-5-thiazolecarboxamide
CID 4653584
2-(Furan-2-carboxamido)-4-methylthiazole-5-carboxylic acid
CID 1433387
5-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-furamide
CID 843094
methyl 2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-N-2-furoylalaninate
CID 3236054
N-(4-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 786020
2-(furan-2-carbonylcarbamothioylamino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 843725
Ethyl 2-[(1-benzofuran-2-ylcarbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 672646
Ethyl 2-(furan-2-carboxamido)-4-phenylthiazole-5-carboxylate
CID 747391
N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 770997
5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-furamide
CID 841544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate (CID 2293436) is ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2ccco2)nc1C.
What is the InChIKey of ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VOIQFWHGPXADHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c1-3-19-11(18)9-7(2)14-13(22-9)16-12(21)15-10(17)8-5-4-6-20-8/h4-6H,3H2,1-2H3,(H2,14,15,16,17,21).
What are the key properties of ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2293436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).