[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate

C21H16N2O4S — CID 71902407

IUPAC[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3cc4ccccc4c(=O)[nH]3)cs2)c1
InChIInChI=1S/C21H16N2O4S/c1-26-16-7-4-6-14(9-16)20-22-15(12-28-20)11-27-21(25)18-10-13-5-2-3-8-17(13)19(24)23-18/h2-10,12H,11H2,1H3,(H,23,24)
InChIKeyDDQSBGZSKGUGFQ-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.02
Rot. Bonds5

About [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 71902407) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID71902407
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOc1cccc(-c2nc(COC(=O)c3cc4ccccc4c(=O)[nH]3)cs2)c1
InChIInChI=1S/C21H16N2O4S/c1-26-16-7-4-6-14(9-16)20-22-15(12-28-20)11-27-21(25)18-10-13-5-2-3-8-17(13)19(24)23-18/h2-10,12H,11H2,1H3,(H,23,24)
InChIKeyDDQSBGZSKGUGFQ-UHFFFAOYSA-N
XLogP4.02
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7838007
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7776653
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
CID 7789627
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl cyclopropanecarboxylate
CID 71904980
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 55322934
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(carbamoylamino)benzoate
CID 8804178
(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
CID 7786495
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
CID 7785192
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 140510528
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98419656
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 7810063

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate (CID 71902407) is [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate is COc1cccc(-c2nc(COC(=O)c3cc4ccccc4c(=O)[nH]3)cs2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is DDQSBGZSKGUGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-26-16-7-4-6-14(9-16)20-22-15(12-28-20)11-27-21(25)18-10-13-5-2-3-8-17(13)19(24)23-18/h2-10,12H,11H2,1H3,(H,23,24).
What are the key properties of [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate?
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 71902407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).