N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide

C21H19N3O3S2 — CID 71880135

About N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide

N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide (PubChem CID 71880135) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide
• PubChem CID: 71880135
• Molecular Formula: C21H19N3O3S2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.09
• IUPAC Name: N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide
• SMILES: CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3NC(=O)c3ccsc3)nc2C1
• InChI: InChI=1S/C21H19N3O3S2/c1-21(2)9-15-17(16(25)10-21)29-20(23-15)24-19(27)13-5-3-4-6-14(13)22-18(26)12-7-8-28-11-12/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,23,24,27)
• InChIKey: UPGYTOZZKPMGLF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide?

The IUPAC name of N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide (CID 71880135) is N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide.

What is the SMILES notation for N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide?

The canonical SMILES for N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide is CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3NC(=O)c3ccsc3)nc2C1.

What is the InChIKey of N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide?

The InChIKey is UPGYTOZZKPMGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-21(2)9-15-17(16(25)10-21)29-20(23-15)24-19(27)13-5-3-4-6-14(13)22-18(26)12-7-8-28-11-12/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,23,24,27).

What are the key properties of N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide?

N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 71880135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).