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

C14H17N5O3S2 — CID 66767944

IUPAC2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2nc(-c3c(N)n[nH]c3C)sc2c1
InChIInChI=1S/C14H17N5O3S2/c1-8-12(13(15)19-18-8)14-17-10-4-3-9(7-11(10)23-14)24(20,21)16-5-6-22-2/h3-4,7,16H,5-6H2,1-2H3,(H3,15,18,19)
InChIKeyPNQOYNMYOTZCIN-UHFFFAOYSA-N
MW367.46 g/mol
LogP1.50
Rot. Bonds6

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

2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 66767944) has the molecular formula C14H17N5O3S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID66767944
Molecular FormulaC14H17N5O3S2
Molecular Weight367.46 g/mol
Exact Mass367.08
IUPAC Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2nc(-c3c(N)n[nH]c3C)sc2c1
InChIInChI=1S/C14H17N5O3S2/c1-8-12(13(15)19-18-8)14-17-10-4-3-9(7-11(10)23-14)24(20,21)16-5-6-22-2/h3-4,7,16H,5-6H2,1-2H3,(H3,15,18,19)
InChIKeyPNQOYNMYOTZCIN-UHFFFAOYSA-N
XLogP1.50
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US8754233, 2-(3-Amino-1H-pyrazol-4-yl)-5-fluoro-benzothiazole-6-sulfonic acid amide
CID 66768275
4-Benzothiazol-2-YL-5-(3-methylamino-propyl)-2H-pyrazol-3-ylamine
CID 66768141
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-5-fluoro-benzothiazole-6-sulfonic acid amide
CID 9949286
US8754233, 4-Benzothiazol-2-yl-5-ethyl-1H-pyrazol-3-ylamine
CID 28285639
US8754233, 4-Benzothiazol-2-yl-5-methyl-1H-pyrazol-3-ylamine
CID 28286160
3-(3-aminopropyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-amine
CID 39869478
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)benzothiazole-6-sulfonic acid phenethylamide
CID 66767947
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)benzothiazole-6-sulfonic acid benzylamide
CID 66767949
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-benzothiazole-6-sulfonic acid (2-dimethylamino-ethyl)-amide
CID 66767954
US8754233, 2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-5-fluoro-benzothiazole-4-sulfonicacid (2-hydroxy-ethyl)-amide
CID 66767961
4-(5-Fluorobenzothiazol-2-YL)-5-methyl-2H-pyrazol-3-ylamine
CID 66767964
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-benzothiazole-6-sulfonic acid cyclopropylmethylamide
CID 66767989

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide (CID 66767944) is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide is COCCNS(=O)(=O)c1ccc2nc(-c3c(N)n[nH]c3C)sc2c1.
What is the InChIKey of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is PNQOYNMYOTZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S2/c1-8-12(13(15)19-18-8)14-17-10-4-3-9(7-11(10)23-14)24(20,21)16-5-6-22-2/h3-4,7,16H,5-6H2,1-2H3,(H3,15,18,19).
What are the key properties of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide?
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 367.46 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 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-methoxyethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 66767944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).