1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide

C13H10N2O3S — CID 5210197

IUPAC1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2nccs2)Cc2ccccc21
InChIInChI=1S/C13H10N2O3S/c16-11(15-13-14-5-6-19-13)10-7-8-3-1-2-4-9(8)12(17)18-10/h1-6,10H,7H2,(H,14,15,16)
InChIKeyCTUFWTXJHOXANJ-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.86
Rot. Bonds2

About 1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide

1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 5210197) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID5210197
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2nccs2)Cc2ccccc21
InChIInChI=1S/C13H10N2O3S/c16-11(15-13-14-5-6-19-13)10-7-8-3-1-2-4-9(8)12(17)18-10/h1-6,10H,7H2,(H,14,15,16)
InChIKeyCTUFWTXJHOXANJ-UHFFFAOYSA-N
XLogP1.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide (CID 5210197) is 1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2nccs2)Cc2ccccc21.
What is the InChIKey of 1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is CTUFWTXJHOXANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-11(15-13-14-5-6-19-13)10-7-8-3-1-2-4-9(8)12(17)18-10/h1-6,10H,7H2,(H,14,15,16).
What are the key properties of 1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 274.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 5210197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).