(3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C16H16N2O3S — CID 36821432

IUPAC(3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1nc(CCNC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cs1
InChIInChI=1S/C16H16N2O3S/c1-10-18-12(9-22-10)6-7-17-15(19)14-8-11-4-2-3-5-13(11)16(20)21-14/h2-5,9,14H,6-8H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyVPZRMGVPNWQEHG-AWEZNQCLSA-N
MW316.38 g/mol
LogP1.89
Rot. Bonds4

About (3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 36821432) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID36821432
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1nc(CCNC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cs1
InChIInChI=1S/C16H16N2O3S/c1-10-18-12(9-22-10)6-7-17-15(19)14-8-11-4-2-3-5-13(11)16(20)21-14/h2-5,9,14H,6-8H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyVPZRMGVPNWQEHG-AWEZNQCLSA-N
XLogP1.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 36821432) is (3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1nc(CCNC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cs1.
What is the InChIKey of (3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is VPZRMGVPNWQEHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-10-18-12(9-22-10)6-7-17-15(19)14-8-11-4-2-3-5-13(11)16(20)21-14/h2-5,9,14H,6-8H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 36821432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).