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

C12H11N3O3S3 — CID 2298933

IUPACmethyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=S)NC(=O)c2cccs2)sc1C
InChIInChI=1S/C12H11N3O3S3/c1-6-8(10(17)18-2)13-12(21-6)15-11(19)14-9(16)7-4-3-5-20-7/h3-5H,1-2H3,(H2,13,14,15,16,19)
InChIKeyMHBBTISSEYQIQR-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.43
Rot. Bonds3

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

methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate (PubChem CID 2298933) has the molecular formula C12H11N3O3S3 and a molecular weight of 341.44 g/mol. Its IUPAC name is methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate
PubChem CID2298933
Molecular FormulaC12H11N3O3S3
Molecular Weight341.44 g/mol
Exact Mass341.00
IUPAC Namemethyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=S)NC(=O)c2cccs2)sc1C
InChIInChI=1S/C12H11N3O3S3/c1-6-8(10(17)18-2)13-12(21-6)15-11(19)14-9(16)7-4-3-5-20-7/h3-5H,1-2H3,(H2,13,14,15,16,19)
InChIKeyMHBBTISSEYQIQR-UHFFFAOYSA-N
XLogP2.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.43
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-(thiophene-2-carbonylamino)-1,3-thiazole-4-carboxylate
CID 726753
Methyl 2-[5-methyl-2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]acetate
CID 2809560
Ethyl 4-methyl-2-[(2-thienylcarbonyl)amino]-1,3-thiazole-5-carboxylate
CID 696042
2-[[(5-Ethyl-2-thiophenyl)-oxomethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester
CID 1244006
Methyl 4-methyl-2-[(2-thienylacetyl)amino]-1,3-thiazole-5-carboxylate
CID 1247203
Ethyl 2-[[5-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3686514
Ethyl 4-methyl-2-(3-(thiophen-2-ylmethyl)ureido)thiazole-5-carboxylate
CID 45503670
N-(6,7-dihydro-4H-pyrano[4,3-d]thiazol-2-yl)thiophene-2-carboxamide
CID 71794756
Methyl 4-methyl-2-[(thiophen-2-ylcarbonyl)amino]-1,3-thiazole-5-carboxylate
CID 698160
Ethyl 2-(5-bromothiophene-2-carboxamido)-4-methylthiazole-5-carboxylate
CID 4414451
Ethyl 2-[(2-thiophen-2-ylacetyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84558519
Ethyl 2-(thiophene-2-carbonylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84559085

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate (CID 2298933) is methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=S)NC(=O)c2cccs2)sc1C.
What is the InChIKey of methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is MHBBTISSEYQIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S3/c1-6-8(10(17)18-2)13-12(21-6)15-11(19)14-9(16)7-4-3-5-20-7/h3-5H,1-2H3,(H2,13,14,15,16,19).
What are the key properties of methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 341.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2298933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).