N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide

C19H16N2O3S3 — CID 45270516

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2O3S3/c1-12-11-25-19(17(12)18-20-15-5-3-4-6-16(15)26-18)21-27(22,23)14-9-7-13(24-2)8-10-14/h3-11,21H,1-2H3
InChIKeyUDZRKYJBCBRYNW-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.14
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 45270516) has the molecular formula C19H16N2O3S3 and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide
PubChem CID45270516
Molecular FormulaC19H16N2O3S3
Molecular Weight416.55 g/mol
Exact Mass416.03
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2O3S3/c1-12-11-25-19(17(12)18-20-15-5-3-4-6-16(15)26-18)21-27(22,23)14-9-7-13(24-2)8-10-14/h3-11,21H,1-2H3
InChIKeyUDZRKYJBCBRYNW-UHFFFAOYSA-N
XLogP5.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide (CID 45270516) is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is UDZRKYJBCBRYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S3/c1-12-11-25-19(17(12)18-20-15-5-3-4-6-16(15)26-18)21-27(22,23)14-9-7-13(24-2)8-10-14/h3-11,21H,1-2H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 416.55 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 45270516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).