N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide

C31H31N3O4S — CID 23743798

IUPACN-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide
SMILESCCC(C)(C)N(C(=O)COc1ccccc1)C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O
InChIInChI=1S/C31H31N3O4S/c1-5-31(3,4)34(28(36)19-38-23-9-7-6-8-10-23)25-18-27(35)33(30(25)37)22-14-12-21(13-15-22)29-32-24-16-11-20(2)17-26(24)39-29/h6-17,25H,5,18-19H2,1-4H3
InChIKeyKCGQMQZQMWGSRY-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.00
Rot. Bonds8

About N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide

N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide (PubChem CID 23743798) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide
PubChem CID23743798
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC NameN-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide
SMILESCCC(C)(C)N(C(=O)COc1ccccc1)C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O
InChIInChI=1S/C31H31N3O4S/c1-5-31(3,4)34(28(36)19-38-23-9-7-6-8-10-23)25-18-27(35)33(30(25)37)22-14-12-21(13-15-22)29-32-24-16-11-20(2)17-26(24)39-29/h6-17,25H,5,18-19H2,1-4H3
InChIKeyKCGQMQZQMWGSRY-UHFFFAOYSA-N
XLogP6.00
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide?
The IUPAC name of N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide (CID 23743798) is N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide.
What is the SMILES notation for N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide?
The canonical SMILES for N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide is CCC(C)(C)N(C(=O)COc1ccccc1)C1CC(=O)N(c2ccc(-c3nc4ccc(C)cc4s3)cc2)C1=O.
What is the InChIKey of N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide?
The InChIKey is KCGQMQZQMWGSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-5-31(3,4)34(28(36)19-38-23-9-7-6-8-10-23)25-18-27(35)33(30(25)37)22-14-12-21(13-15-22)29-32-24-16-11-20(2)17-26(24)39-29/h6-17,25H,5,18-19H2,1-4H3.
What are the key properties of N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide?
N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide has a molecular weight of 541.67 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenoxyacetamide is sourced from PubChem (CID 23743798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).