(4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide

C20H33BrN2OS2 — CID 155814031

IUPAC(4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2cc(Br)cs2)N1
InChIInChI=1S/C20H33BrN2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-22-19(24)17-15-26-20(23-17)18-13-16(21)14-25-18/h13-14,17,20,23H,2-12,15H2,1H3,(H,22,24)/t17-,20?/m1/s1
InChIKeyAUPVFGAHQNAYTG-DIAVIDTQSA-N
MW461.54 g/mol
LogP6.25
Rot. Bonds13

About (4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide

(4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 155814031) has the molecular formula C20H33BrN2OS2 and a molecular weight of 461.54 g/mol. Its IUPAC name is (4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide
PubChem CID155814031
Molecular FormulaC20H33BrN2OS2
Molecular Weight461.54 g/mol
Exact Mass460.12
IUPAC Name(4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2cc(Br)cs2)N1
InChIInChI=1S/C20H33BrN2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-22-19(24)17-15-26-20(23-17)18-13-16(21)14-25-18/h13-14,17,20,23H,2-12,15H2,1H3,(H,22,24)/t17-,20?/m1/s1
InChIKeyAUPVFGAHQNAYTG-DIAVIDTQSA-N
XLogP6.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide (CID 155814031) is (4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCNC(=O)[C@H]1CSC(c2cc(Br)cs2)N1.
What is the InChIKey of (4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is AUPVFGAHQNAYTG-DIAVIDTQSA-N. The full InChI is InChI=1S/C20H33BrN2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-22-19(24)17-15-26-20(23-17)18-13-16(21)14-25-18/h13-14,17,20,23H,2-12,15H2,1H3,(H,22,24)/t17-,20?/m1/s1.
What are the key properties of (4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide?
(4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-bromothiophen-2-yl)-N-dodecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 155814031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).