8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C33H32NO5S- — CID 162505514

IUPAC8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOc1c(Cc2cccc3ccccc23)cc(=O)n2c(C(=O)[O-])c(-c3ccc(OCCCC(C)C)c(C)c3)sc12
InChIInChI=1S/C33H33NO5S/c1-20(2)9-8-16-39-27-15-14-24(17-21(27)3)31-29(33(36)37)34-28(35)19-25(30(38-4)32(34)40-31)18-23-12-7-11-22-10-5-6-13-26(22)23/h5-7,10-15,17,19-20H,8-9,16,18H2,1-4H3,(H,36,37)/p-1
InChIKeyLAMPDSAUUWYCIX-UHFFFAOYSA-M
MW554.69 g/mol
LogP6.27
Rot. Bonds10

About 8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 162505514) has the molecular formula C33H32NO5S- and a molecular weight of 554.69 g/mol. Its IUPAC name is 8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID162505514
Molecular FormulaC33H32NO5S-
Molecular Weight554.69 g/mol
Exact Mass554.20
IUPAC Name8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOc1c(Cc2cccc3ccccc23)cc(=O)n2c(C(=O)[O-])c(-c3ccc(OCCCC(C)C)c(C)c3)sc12
InChIInChI=1S/C33H33NO5S/c1-20(2)9-8-16-39-27-15-14-24(17-21(27)3)31-29(33(36)37)34-28(35)19-25(30(38-4)32(34)40-31)18-23-12-7-11-22-10-5-6-13-26(22)23/h5-7,10-15,17,19-20H,8-9,16,18H2,1-4H3,(H,36,37)/p-1
InChIKeyLAMPDSAUUWYCIX-UHFFFAOYSA-M
XLogP6.27
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of 8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 162505514) is 8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for 8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for 8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is COc1c(Cc2cccc3ccccc23)cc(=O)n2c(C(=O)[O-])c(-c3ccc(OCCCC(C)C)c(C)c3)sc12.
What is the InChIKey of 8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is LAMPDSAUUWYCIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33NO5S/c1-20(2)9-8-16-39-27-15-14-24(17-21(27)3)31-29(33(36)37)34-28(35)19-25(30(38-4)32(34)40-31)18-23-12-7-11-22-10-5-6-13-26(22)23/h5-7,10-15,17,19-20H,8-9,16,18H2,1-4H3,(H,36,37)/p-1.
What are the key properties of 8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[3-methyl-4-(4-methylpentoxy)phenyl]-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 162505514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).