2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide

C16H17N7O2S2 — CID 66767945

IUPAC2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCc3cnc[nH]3)cc2s1
InChIInChI=1S/C16H17N7O2S2/c1-9-14(15(17)23-22-9)16-21-12-3-2-11(6-13(12)26-16)27(24,25)20-5-4-10-7-18-8-19-10/h2-3,6-8,20H,4-5H2,1H3,(H,18,19)(H3,17,22,23)
InChIKeyUQABEPHRNVJBGK-UHFFFAOYSA-N
MW403.49 g/mol
LogP1.82
Rot. Bonds6

About 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide

2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 66767945) has the molecular formula C16H17N7O2S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID66767945
Molecular FormulaC16H17N7O2S2
Molecular Weight403.49 g/mol
Exact Mass403.09
IUPAC Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCc3cnc[nH]3)cc2s1
InChIInChI=1S/C16H17N7O2S2/c1-9-14(15(17)23-22-9)16-21-12-3-2-11(6-13(12)26-16)27(24,25)20-5-4-10-7-18-8-19-10/h2-3,6-8,20H,4-5H2,1H3,(H,18,19)(H3,17,22,23)
InChIKeyUQABEPHRNVJBGK-UHFFFAOYSA-N
XLogP1.82
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 51.82
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-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide (CID 66767945) is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide is Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCc3cnc[nH]3)cc2s1.
What is the InChIKey of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is UQABEPHRNVJBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2S2/c1-9-14(15(17)23-22-9)16-21-12-3-2-11(6-13(12)26-16)27(24,25)20-5-4-10-7-18-8-19-10/h2-3,6-8,20H,4-5H2,1H3,(H,18,19)(H3,17,22,23).
What are the key properties of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide?
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 403.49 g/mol, XLogP of 1.82, 6 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-(1H-imidazol-5-yl)ethyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 66767945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).