2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C21H19NO4S2 — CID 142239313

IUPAC2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccc(-c2sc(-c3ccc(SC(C)(C)C(=O)O)cc3)nc2C=O)cc1
InChIInChI=1S/C21H19NO4S2/c1-21(2,20(24)25)28-16-10-6-14(7-11-16)19-22-17(12-23)18(27-19)13-4-8-15(26-3)9-5-13/h4-12H,1-3H3,(H,24,25)
InChIKeyOBDZHEIDTDBWMY-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.25
Rot. Bonds7

About 2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 142239313) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID142239313
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccc(-c2sc(-c3ccc(SC(C)(C)C(=O)O)cc3)nc2C=O)cc1
InChIInChI=1S/C21H19NO4S2/c1-21(2,20(24)25)28-16-10-6-14(7-11-16)19-22-17(12-23)18(27-19)13-4-8-15(26-3)9-5-13/h4-12H,1-3H3,(H,24,25)
InChIKeyOBDZHEIDTDBWMY-UHFFFAOYSA-N
XLogP5.25
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 142239313) is 2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COc1ccc(-c2sc(-c3ccc(SC(C)(C)C(=O)O)cc3)nc2C=O)cc1.
What is the InChIKey of 2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is OBDZHEIDTDBWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-21(2,20(24)25)28-16-10-6-14(7-11-16)19-22-17(12-23)18(27-19)13-4-8-15(26-3)9-5-13/h4-12H,1-3H3,(H,24,25).
What are the key properties of 2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 413.52 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-formyl-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 142239313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).