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

C19H19N5O2S2 — CID 66767947

IUPAC2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2s1
InChIInChI=1S/C19H19N5O2S2/c1-12-17(18(20)24-23-12)19-22-15-8-7-14(11-16(15)27-19)28(25,26)21-10-9-13-5-3-2-4-6-13/h2-8,11,21H,9-10H2,1H3,(H3,20,23,24)
InChIKeyHBUGKJYZXBEZRC-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.10
Rot. Bonds6

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

2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 66767947) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID66767947
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2s1
InChIInChI=1S/C19H19N5O2S2/c1-12-17(18(20)24-23-12)19-22-15-8-7-14(11-16(15)27-19)28(25,26)21-10-9-13-5-3-2-4-6-13/h2-8,11,21H,9-10H2,1H3,(H3,20,23,24)
InChIKeyHBUGKJYZXBEZRC-UHFFFAOYSA-N
XLogP3.10
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide (CID 66767947) is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide is Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2s1.
What is the InChIKey of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is HBUGKJYZXBEZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-12-17(18(20)24-23-12)19-22-15-8-7-14(11-16(15)27-19)28(25,26)21-10-9-13-5-3-2-4-6-13/h2-8,11,21H,9-10H2,1H3,(H3,20,23,24).
What are the key properties of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide?
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 413.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 66767947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).