N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C21H17N3O4S — CID 17296175

IUPACN-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H17N3O4S/c25-18(23-21-22-16-5-1-2-6-17(16)29-21)12-7-8-14-15(10-12)20(27)24(19(14)26)11-13-4-3-9-28-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,22,23,25)
InChIKeyQOPGDHHIKCVNBD-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.32
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 17296175) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID17296175
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H17N3O4S/c25-18(23-21-22-16-5-1-2-6-17(16)29-21)12-7-8-14-15(10-12)20(27)24(19(14)26)11-13-4-3-9-28-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,22,23,25)
InChIKeyQOPGDHHIKCVNBD-UHFFFAOYSA-N
XLogP3.32
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(5-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 2231784
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 2867614
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17297204
N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2977032
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55341353
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 21008776
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoate
CID 6982548
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1330274

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 17296175) is N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is QOPGDHHIKCVNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c25-18(23-21-22-16-5-1-2-6-17(16)29-21)12-7-8-14-15(10-12)20(27)24(19(14)26)11-13-4-3-9-28-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,22,23,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 17296175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).