N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide

C21H19N3O3S2 — CID 166593581

IUPACN-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nn2c(C)c(C)cc(-c3nc4ccccc4s3)c2=O)cc1
InChIInChI=1S/C21H19N3O3S2/c1-13-8-10-16(11-9-13)29(26,27)23-24-15(3)14(2)12-17(21(24)25)20-22-18-6-4-5-7-19(18)28-20/h4-12,23H,1-3H3
InChIKeyGTCIWKKLFLFANE-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.98
Rot. Bonds4

About N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide

N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide (PubChem CID 166593581) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide
PubChem CID166593581
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nn2c(C)c(C)cc(-c3nc4ccccc4s3)c2=O)cc1
InChIInChI=1S/C21H19N3O3S2/c1-13-8-10-16(11-9-13)29(26,27)23-24-15(3)14(2)12-17(21(24)25)20-22-18-6-4-5-7-19(18)28-20/h4-12,23H,1-3H3
InChIKeyGTCIWKKLFLFANE-UHFFFAOYSA-N
XLogP3.98
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide (CID 166593581) is N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nn2c(C)c(C)cc(-c3nc4ccccc4s3)c2=O)cc1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide?
The InChIKey is GTCIWKKLFLFANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-13-8-10-16(11-9-13)29(26,27)23-24-15(3)14(2)12-17(21(24)25)20-22-18-6-4-5-7-19(18)28-20/h4-12,23H,1-3H3.
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide?
N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide has a molecular weight of 425.54 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2,3-dimethyl-6-oxo-1-pyridinyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166593581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).