butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate

C19H20ClNO4S — CID 42729576

IUPACbutyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccco1
InChIInChI=1S/C19H20ClNO4S/c1-2-3-9-25-19(23)15-12-26-18(13-6-4-7-14(20)11-13)21(15)17(22)16-8-5-10-24-16/h4-8,10-11,15,18H,2-3,9,12H2,1H3
InChIKeyLARRLIXUGIZZEO-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.53
Rot. Bonds6

About butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate

butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42729576) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42729576
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Namebutyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccco1
InChIInChI=1S/C19H20ClNO4S/c1-2-3-9-25-19(23)15-12-26-18(13-6-4-7-14(20)11-13)21(15)17(22)16-8-5-10-24-16/h4-8,10-11,15,18H,2-3,9,12H2,1H3
InChIKeyLARRLIXUGIZZEO-UHFFFAOYSA-N
XLogP4.53
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-butylbenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42658113
butyl 2-(3-chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42658103
propyl 2-(3-chlorophenyl)-3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
CID 3388333
methyl (2R,4R)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061758
methyl (2R,4S)-3-(2-chlorobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 1061757
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
methyl 2-(3-chlorophenyl)-3-(3,4-dichlorobenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42728012
butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
ethyl 3-(2-chloro-4-nitrobenzoyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42728980
propyl 3-(3-bromobenzoyl)-2-(3,4-dichlorophenyl)-1,3-thiazolidine-4-carboxylate
CID 42729271
propyl 2-(3,4-dichlorophenyl)-3-(2-phenylacetyl)-1,3-thiazolidine-4-carboxylate
CID 42729261

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate (CID 42729576) is butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(c2cccc(Cl)c2)N1C(=O)c1ccco1.
What is the InChIKey of butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is LARRLIXUGIZZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-2-3-9-25-19(23)15-12-26-18(13-6-4-7-14(20)11-13)21(15)17(22)16-8-5-10-24-16/h4-8,10-11,15,18H,2-3,9,12H2,1H3.
What are the key properties of butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate?
butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 393.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).