2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide

C13H15N5O3S2 — CID 66767999

IUPAC2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCO)cc2s1
InChIInChI=1S/C13H15N5O3S2/c1-7-11(12(14)18-17-7)13-16-9-3-2-8(6-10(9)22-13)23(20,21)15-4-5-19/h2-3,6,15,19H,4-5H2,1H3,(H3,14,17,18)
InChIKeyXWHGEQWOGJBXQD-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.85
Rot. Bonds5

About 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide

2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 66767999) has the molecular formula C13H15N5O3S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID66767999
Molecular FormulaC13H15N5O3S2
Molecular Weight353.43 g/mol
Exact Mass353.06
IUPAC Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCO)cc2s1
InChIInChI=1S/C13H15N5O3S2/c1-7-11(12(14)18-17-7)13-16-9-3-2-8(6-10(9)22-13)23(20,21)15-4-5-19/h2-3,6,15,19H,4-5H2,1H3,(H3,14,17,18)
InChIKeyXWHGEQWOGJBXQD-UHFFFAOYSA-N
XLogP0.85
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide (CID 66767999) is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide is Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCO)cc2s1.
What is the InChIKey of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is XWHGEQWOGJBXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S2/c1-7-11(12(14)18-17-7)13-16-9-3-2-8(6-10(9)22-13)23(20,21)15-4-5-19/h2-3,6,15,19H,4-5H2,1H3,(H3,14,17,18).
What are the key properties of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide?
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 353.43 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 66767999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).