methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate

C17H14N2O3S2 — CID 30515195

IUPACmethyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1
InChIInChI=1S/C17H14N2O3S2/c1-22-16(21)12-6-4-11(5-7-12)14-10-24-17(18-14)19-15(20)9-13-3-2-8-23-13/h2-8,10H,9H2,1H3,(H,18,19,20)
InChIKeyKWGKDJUYWQOTAZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.84
Rot. Bonds5

About methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate

methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 30515195) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate
PubChem CID30515195
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Namemethyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1
InChIInChI=1S/C17H14N2O3S2/c1-22-16(21)12-6-4-11(5-7-12)14-10-24-17(18-14)19-15(20)9-13-3-2-8-23-13/h2-8,10H,9H2,1H3,(H,18,19,20)
InChIKeyKWGKDJUYWQOTAZ-UHFFFAOYSA-N
XLogP3.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_E(2)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 8002261
methyl 4-[2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazol-4-yl]benzoate
CID 43951125
methyl 4-[2-[[2-(2-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]benzoate
CID 121023796
methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate
CID 146190126
methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate
CID 17424348
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 2-thiophen-2-ylacetate
CID 23791449
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55334183
N-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylacetamide
CID 6486768
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 26723539
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25046956
methyl 4-[[2-[(2-thiophen-2-ylacetyl)amino]acetyl]amino]benzoate
CID 112999942
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783695

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate (CID 30515195) is methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1.
What is the InChIKey of methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is KWGKDJUYWQOTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-22-16(21)12-6-4-11(5-7-12)14-10-24-17(18-14)19-15(20)9-13-3-2-8-23-13/h2-8,10H,9H2,1H3,(H,18,19,20).
What are the key properties of methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate?
methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 358.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 30515195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).