N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide

C22H19N3O3S3 — CID 25187409

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1
InChIInChI=1S/C22H19N3O3S3/c1-14-4-9-18-19(11-14)30-22(24-18)15-5-7-17(8-6-15)23-21(26)16-12-25(13-16)31(27,28)20-3-2-10-29-20/h2-11,16H,12-13H2,1H3,(H,23,26)
InChIKeyDYQAMJZBBRPHEQ-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.59
Rot. Bonds5

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide (PubChem CID 25187409) has the molecular formula C22H19N3O3S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide
PubChem CID25187409
Molecular FormulaC22H19N3O3S3
Molecular Weight469.61 g/mol
Exact Mass469.06
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1
InChIInChI=1S/C22H19N3O3S3/c1-14-4-9-18-19(11-14)30-22(24-18)15-5-7-17(8-6-15)23-21(26)16-12-25(13-16)31(27,28)20-3-2-10-29-20/h2-11,16H,12-13H2,1H3,(H,23,26)
InChIKeyDYQAMJZBBRPHEQ-UHFFFAOYSA-N
XLogP4.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide (CID 25187409) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4CN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide?
The InChIKey is DYQAMJZBBRPHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S3/c1-14-4-9-18-19(11-14)30-22(24-18)15-5-7-17(8-6-15)23-21(26)16-12-25(13-16)31(27,28)20-3-2-10-29-20/h2-11,16H,12-13H2,1H3,(H,23,26).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 25187409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).