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

C18H14N2O3S3 — CID 45270554

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H14N2O3S3/c1-23-12-6-8-13(9-7-12)26(21,22)20-18-14(10-11-24-18)17-19-15-4-2-3-5-16(15)25-17/h2-11,20H,1H3
InChIKeyKRAXGPGCVAJUMM-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.83
Rot. Bonds5

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

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 45270554) has the molecular formula C18H14N2O3S3 and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide
PubChem CID45270554
Molecular FormulaC18H14N2O3S3
Molecular Weight402.52 g/mol
Exact Mass402.02
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H14N2O3S3/c1-23-12-6-8-13(9-7-12)26(21,22)20-18-14(10-11-24-18)17-19-15-4-2-3-5-16(15)25-17/h2-11,20H,1H3
InChIKeyKRAXGPGCVAJUMM-UHFFFAOYSA-N
XLogP4.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.83
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)thiophen-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide (CID 45270554) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is KRAXGPGCVAJUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S3/c1-23-12-6-8-13(9-7-12)26(21,22)20-18-14(10-11-24-18)17-19-15-4-2-3-5-16(15)25-17/h2-11,20H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 4.83, 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)thiophen-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 45270554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).