(4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide

C20H22N2O4S3 — CID 53328859

IUPAC(4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide
SMILESCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1
InChIInChI=1S/C20H22N2O4S3/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-19(28-17)29(25,26)22-14-27-13-18(22)20(23)21-24/h5-8,11-12,18,24H,2-4,13-14H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyKGOHHLONXFWMRE-SFHVURJKSA-N
MW450.61 g/mol
LogP3.06
Rot. Bonds6

About (4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide

(4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide (PubChem CID 53328859) has the molecular formula C20H22N2O4S3 and a molecular weight of 450.61 g/mol. Its IUPAC name is (4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide
PubChem CID53328859
Molecular FormulaC20H22N2O4S3
Molecular Weight450.61 g/mol
Exact Mass450.07
IUPAC Name(4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide
SMILESCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1
InChIInChI=1S/C20H22N2O4S3/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-19(28-17)29(25,26)22-14-27-13-18(22)20(23)21-24/h5-8,11-12,18,24H,2-4,13-14H2,1H3,(H,21,23)/t18-/m0/s1
InChIKeyKGOHHLONXFWMRE-SFHVURJKSA-N
XLogP3.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide (CID 53328859) is (4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide is CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1.
What is the InChIKey of (4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide?
The InChIKey is KGOHHLONXFWMRE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4S3/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-12-19(28-17)29(25,26)22-14-27-13-18(22)20(23)21-24/h5-8,11-12,18,24H,2-4,13-14H2,1H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide?
(4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 53328859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).