4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide

C17H13N3O2S3 — CID 11560126

IUPAC4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccccn1)c1cc(-c2nc3ccccc3s2)cs1
InChIInChI=1S/C17H13N3O2S3/c21-25(22,19-10-13-5-3-4-8-18-13)16-9-12(11-23-16)17-20-14-6-1-2-7-15(14)24-17/h1-9,11,19H,10H2
InChIKeyDSJHCHFNKMUDNQ-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.90
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide

4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide (PubChem CID 11560126) has the molecular formula C17H13N3O2S3 and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
PubChem CID11560126
Molecular FormulaC17H13N3O2S3
Molecular Weight387.51 g/mol
Exact Mass387.02
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccccn1)c1cc(-c2nc3ccccc3s2)cs1
InChIInChI=1S/C17H13N3O2S3/c21-25(22,19-10-13-5-3-4-8-18-13)16-9-12(11-23-16)17-20-14-6-1-2-7-15(14)24-17/h1-9,11,19H,10H2
InChIKeyDSJHCHFNKMUDNQ-UHFFFAOYSA-N
XLogP3.90
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide (CID 11560126) is 4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide is O=S(=O)(NCc1ccccn1)c1cc(-c2nc3ccccc3s2)cs1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is DSJHCHFNKMUDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S3/c21-25(22,19-10-13-5-3-4-8-18-13)16-9-12(11-23-16)17-20-14-6-1-2-7-15(14)24-17/h1-9,11,19H,10H2.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide?
4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 387.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 11560126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).