3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide

C14H12N2O3S — CID 2960225

IUPAC3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2nccs2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C14H12N2O3S/c1-14(12(18)16-13-15-6-7-20-13)8-9-4-2-3-5-10(9)11(17)19-14/h2-7H,8H2,1H3,(H,15,16,18)
InChIKeyRHBJOYYTWBDWLX-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.25
Rot. Bonds2

About 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide

3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide (PubChem CID 2960225) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide
PubChem CID2960225
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)Nc2nccs2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C14H12N2O3S/c1-14(12(18)16-13-15-6-7-20-13)8-9-4-2-3-5-10(9)11(17)19-14/h2-7H,8H2,1H3,(H,15,16,18)
InChIKeyRHBJOYYTWBDWLX-UHFFFAOYSA-N
XLogP2.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide (CID 2960225) is 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide is CC1(C(=O)Nc2nccs2)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide?
The InChIKey is RHBJOYYTWBDWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-14(12(18)16-13-15-6-7-20-13)8-9-4-2-3-5-10(9)11(17)19-14/h2-7H,8H2,1H3,(H,15,16,18).
What are the key properties of 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide?
3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide has a molecular weight of 288.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-4H-isochromene-3-carboxamide is sourced from PubChem (CID 2960225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).