(4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

C17H13NO4S2 — CID 7668495

IUPAC(4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2sc(-c3cccs3)nc2C)cc1
InChIInChI=1S/C17H13NO4S2/c1-10-14(24-15(18-10)13-4-3-9-23-13)17(20)22-12-7-5-11(6-8-12)16(19)21-2/h3-9H,1-2H3
InChIKeyPEBMGPQOYJGFIN-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.19
Rot. Bonds4

About (4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate

(4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 7668495) has the molecular formula C17H13NO4S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
PubChem CID7668495
Molecular FormulaC17H13NO4S2
Molecular Weight359.43 g/mol
Exact Mass359.03
IUPAC Name(4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2sc(-c3cccs3)nc2C)cc1
InChIInChI=1S/C17H13NO4S2/c1-10-14(24-15(18-10)13-4-3-9-23-13)17(20)22-12-7-5-11(6-8-12)16(19)21-2/h3-9H,1-2H3
InChIKeyPEBMGPQOYJGFIN-UHFFFAOYSA-N
XLogP4.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(tert-butylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 43015344
(4-bromo-2-fluorophenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 18285222
(4-methoxycarbonylphenyl) 2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616472
[1-(ethylamino)-1-oxopropan-2-yl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 18199433
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 103895328
2-methoxy-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 106107082
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 27747926
4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbothioamide
CID 82427273
4-methyl-2-thiophen-2-yl-N-(2,2,2-trifluoroethoxy)-1,3-thiazole-5-carboxamide
CID 81341188
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 110002956
1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea
CID 90546957
(5-methyl-2-thiophen-2-yl-1,3-thiazol-4-yl) benzoate
CID 1474014

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate (CID 7668495) is (4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is COC(=O)c1ccc(OC(=O)c2sc(-c3cccs3)nc2C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is PEBMGPQOYJGFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S2/c1-10-14(24-15(18-10)13-4-3-9-23-13)17(20)22-12-7-5-11(6-8-12)16(19)21-2/h3-9H,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate?
(4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7668495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).