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

C22H20N2O4S — CID 30845863

IUPAC(3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)Cc2ccccc21
InChIInChI=1S/C22H20N2O4S/c25-20(18-12-14-6-1-2-8-16(14)21(26)28-18)24(13-15-7-5-11-27-15)22-23-17-9-3-4-10-19(17)29-22/h1-4,6,8-10,15,18H,5,7,11-13H2/t15-,18-/m0/s1
InChIKeyZLACXIHKGLZGMC-YJBOKZPZSA-N
MW408.48 g/mol
LogP3.59
Rot. Bonds4

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

(3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide (PubChem CID 30845863) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide
PubChem CID30845863
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)Cc2ccccc21
InChIInChI=1S/C22H20N2O4S/c25-20(18-12-14-6-1-2-8-16(14)21(26)28-18)24(13-15-7-5-11-27-15)22-23-17-9-3-4-10-19(17)29-22/h1-4,6,8-10,15,18H,5,7,11-13H2/t15-,18-/m0/s1
InChIKeyZLACXIHKGLZGMC-YJBOKZPZSA-N
XLogP3.59
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-9H-xanthene-9-carboxamide
CID 30705944
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CID 52895344
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 4790683
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 31765132
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 51923609
N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 26116057
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide (CID 30845863) is (3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)Cc2ccccc21.
What is the InChIKey of (3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is ZLACXIHKGLZGMC-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-20(18-12-14-6-1-2-8-16(14)21(26)28-18)24(13-15-7-5-11-27-15)22-23-17-9-3-4-10-19(17)29-22/h1-4,6,8-10,15,18H,5,7,11-13H2/t15-,18-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzothiazol-2-yl)-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 30845863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).