N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide

C21H15N5O2S2 — CID 58302800

IUPACN-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2[nH]ncc2-c2ccncc2)c1)c1ccc2ncsc2c1
InChIInChI=1S/C21H15N5O2S2/c27-30(28,17-4-5-19-20(11-17)29-13-23-19)26-16-3-1-2-15(10-16)21-18(12-24-25-21)14-6-8-22-9-7-14/h1-13,26H,(H,24,25)
InChIKeyOOZJNTSLWGCBFX-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.55
Rot. Bonds5

About N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide

N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 58302800) has the molecular formula C21H15N5O2S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID58302800
Molecular FormulaC21H15N5O2S2
Molecular Weight433.52 g/mol
Exact Mass433.07
IUPAC NameN-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(-c2[nH]ncc2-c2ccncc2)c1)c1ccc2ncsc2c1
InChIInChI=1S/C21H15N5O2S2/c27-30(28,17-4-5-19-20(11-17)29-13-23-19)26-16-3-1-2-15(10-16)21-18(12-24-25-21)14-6-8-22-9-7-14/h1-13,26H,(H,24,25)
InChIKeyOOZJNTSLWGCBFX-UHFFFAOYSA-N
XLogP4.55
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide (CID 58302800) is N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide is O=S(=O)(Nc1cccc(-c2[nH]ncc2-c2ccncc2)c1)c1ccc2ncsc2c1.
What is the InChIKey of N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is OOZJNTSLWGCBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S2/c27-30(28,17-4-5-19-20(11-17)29-13-23-19)26-16-3-1-2-15(10-16)21-18(12-24-25-21)14-6-8-22-9-7-14/h1-13,26H,(H,24,25).
What are the key properties of N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide?
N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 433.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 58302800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).