3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride

C21H30ClN3O5S3 — CID 18779041

IUPAC3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride
SMILESCc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH]c(=O)sc23)s1.Cl
InChIInChI=1S/C21H29N3O5S3.ClH/c1-15-3-5-17(30-15)8-12-29-13-11-23-32(27,28)14-2-9-22-10-7-16-4-6-18(25)19-20(16)31-21(26)24-19;/h3-6,22-23,25H,2,7-14H2,1H3,(H,24,26);1H
InChIKeyYGHSBRUKXDBNCY-UHFFFAOYSA-N
MW536.14 g/mol
LogP2.79
Rot. Bonds14

About 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride

3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride (PubChem CID 18779041) has the molecular formula C21H30ClN3O5S3 and a molecular weight of 536.14 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride
PubChem CID18779041
Molecular FormulaC21H30ClN3O5S3
Molecular Weight536.14 g/mol
Exact Mass535.10
IUPAC Name3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride
SMILESCc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH]c(=O)sc23)s1.Cl
InChIInChI=1S/C21H29N3O5S3.ClH/c1-15-3-5-17(30-15)8-12-29-13-11-23-32(27,28)14-2-9-22-10-7-16-4-6-18(25)19-20(16)31-21(26)24-19;/h3-6,22-23,25H,2,7-14H2,1H3,(H,24,26);1H
InChIKeyYGHSBRUKXDBNCY-UHFFFAOYSA-N
XLogP2.79
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride?
The IUPAC name of 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride (CID 18779041) is 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride?
The canonical SMILES for 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride is Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH]c(=O)sc23)s1.Cl.
What is the InChIKey of 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride?
The InChIKey is YGHSBRUKXDBNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S3.ClH/c1-15-3-5-17(30-15)8-12-29-13-11-23-32(27,28)14-2-9-22-10-7-16-4-6-18(25)19-20(16)31-21(26)24-19;/h3-6,22-23,25H,2,7-14H2,1H3,(H,24,26);1H.
What are the key properties of 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride?
3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride has a molecular weight of 536.14 g/mol, XLogP of 2.79, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(5-methylthiophen-2-yl)ethoxy]ethyl]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 18779041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).