ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate

C16H14N2O5S — CID 47006872

IUPACethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2Cc3ccccc3C(=O)O2)n1
InChIInChI=1S/C16H14N2O5S/c1-2-22-15(21)11-8-24-16(17-11)18-13(19)12-7-9-5-3-4-6-10(9)14(20)23-12/h3-6,8,12H,2,7H2,1H3,(H,17,18,19)
InChIKeyQOXSGADMIRGFIE-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.04
Rot. Bonds4

About ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate

ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 47006872) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID47006872
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Nameethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2Cc3ccccc3C(=O)O2)n1
InChIInChI=1S/C16H14N2O5S/c1-2-22-15(21)11-8-24-16(17-11)18-13(19)12-7-9-5-3-4-6-10(9)14(20)23-12/h3-6,8,12H,2,7H2,1H3,(H,17,18,19)
InChIKeyQOXSGADMIRGFIE-UHFFFAOYSA-N
XLogP2.04
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
ethyl (6R)-6-methyl-2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146605
(3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 51970229
(3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 27991271
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8571688
(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 27993272
(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 30588046
N-(4-acetyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47121329
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 51146422
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4908814
(3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 36821432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate (CID 47006872) is ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)C2Cc3ccccc3C(=O)O2)n1.
What is the InChIKey of ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is QOXSGADMIRGFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-2-22-15(21)11-8-24-16(17-11)18-13(19)12-7-9-5-3-4-6-10(9)14(20)23-12/h3-6,8,12H,2,7H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 47006872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).