methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C17H13N3O4S — CID 139497193

IUPACmethyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)=N1
InChIInChI=1S/C17H13N3O4S/c1-23-17(22)12-7-24-15(19-12)13-8-25-16(20-13)14(21)10-6-18-11-5-3-2-4-9(10)11/h2-6,8,12,18H,7H2,1H3
InChIKeyXOYVUYPQLCERBA-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.17
Rot. Bonds4

About methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 139497193) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID139497193
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Namemethyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)=N1
InChIInChI=1S/C17H13N3O4S/c1-23-17(22)12-7-24-15(19-12)13-8-25-16(20-13)14(21)10-6-18-11-5-3-2-4-9(10)11/h2-6,8,12,18H,7H2,1H3
InChIKeyXOYVUYPQLCERBA-UHFFFAOYSA-N
XLogP2.17
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 139497193) is methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(c2csc(C(=O)c3c[nH]c4ccccc34)n2)=N1.
What is the InChIKey of methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is XOYVUYPQLCERBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-23-17(22)12-7-24-15(19-12)13-8-25-16(20-13)14(21)10-6-18-11-5-3-2-4-9(10)11/h2-6,8,12,18H,7H2,1H3.
What are the key properties of methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 139497193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).