methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate

C15H21NO5S2 — CID 3729057

IUPACmethyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)N2CCSC2C(=O)OC)cc1
InChIInChI=1S/C15H21NO5S2/c1-3-4-10-21-12-5-7-13(8-6-12)23(18,19)16-9-11-22-14(16)15(17)20-2/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyYPJNYIKOYHACJC-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.10
Rot. Bonds7

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

methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (PubChem CID 3729057) has the molecular formula C15H21NO5S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
PubChem CID3729057
Molecular FormulaC15H21NO5S2
Molecular Weight359.47 g/mol
Exact Mass359.09
IUPAC Namemethyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
SMILESCCCCOc1ccc(S(=O)(=O)N2CCSC2C(=O)OC)cc1
InChIInChI=1S/C15H21NO5S2/c1-3-4-10-21-12-5-7-13(8-6-12)23(18,19)16-9-11-22-14(16)15(17)20-2/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyYPJNYIKOYHACJC-UHFFFAOYSA-N
XLogP2.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-butoxyphenyl)sulfonyl-2-(2-chlorophenyl)-1,3-thiazolidine
CID 7157484
3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3382694
(2R)-3-(4-butoxyphenyl)sulfonyl-2-(3-chlorophenyl)-1,3-thiazolidine
CID 40548155
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine
CID 40837370
methyl 3-thiophen-2-ylsulfonyl-1,3-thiazolidine-2-carboxylate
CID 3825208
1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
CID 59050229
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate
CID 10550994
methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate
CID 57193232
methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10740862
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
3-(4-methoxyphenyl)sulfonyl-1,3-thiazinane-2-carboxamide
CID 18411977

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?
The IUPAC name of methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate (CID 3729057) is methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate.
What is the SMILES notation for methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?
The canonical SMILES for methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is CCCCOc1ccc(S(=O)(=O)N2CCSC2C(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?
The InChIKey is YPJNYIKOYHACJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S2/c1-3-4-10-21-12-5-7-13(8-6-12)23(18,19)16-9-11-22-14(16)15(17)20-2/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate?
methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 3729057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).