3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine

C19H22N2O5S2 — CID 3382694

IUPAC3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCSC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O5S2/c1-2-3-13-26-17-8-10-18(11-9-17)28(24,25)20-12-14-27-19(20)15-4-6-16(7-5-15)21(22)23/h4-11,19H,2-3,12-14H2,1H3
InChIKeyKJJZWIZCSDSFRV-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.21
Rot. Bonds8

About 3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine

3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine (PubChem CID 3382694) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine.

Molecular Properties

Compound Name3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
PubChem CID3382694
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
SMILESCCCCOc1ccc(S(=O)(=O)N2CCSC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O5S2/c1-2-3-13-26-17-8-10-18(11-9-17)28(24,25)20-12-14-27-19(20)15-4-6-16(7-5-15)21(22)23/h4-11,19H,2-3,12-14H2,1H3
InChIKeyKJJZWIZCSDSFRV-UHFFFAOYSA-N
XLogP4.21
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine?
The IUPAC name of 3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine (CID 3382694) is 3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine.
What is the SMILES notation for 3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine?
The canonical SMILES for 3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine is CCCCOc1ccc(S(=O)(=O)N2CCSC2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine?
The InChIKey is KJJZWIZCSDSFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-2-3-13-26-17-8-10-18(11-9-17)28(24,25)20-12-14-27-19(20)15-4-6-16(7-5-15)21(22)23/h4-11,19H,2-3,12-14H2,1H3.
What are the key properties of 3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine?
3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine has a molecular weight of 422.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine is sourced from PubChem (CID 3382694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).