6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide

C18H17ClIN3O4S2 — CID 153076078

IUPAC6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide
SMILESCSc1nc2c(C(=O)NOCCO)c(Cc3ccc(I)cc3Cl)n(C)c(=O)c2s1
InChIInChI=1S/C18H17ClIN3O4S2/c1-23-12(7-9-3-4-10(20)8-11(9)19)13(16(25)22-27-6-5-24)14-15(17(23)26)29-18(21-14)28-2/h3-4,8,24H,5-7H2,1-2H3,(H,22,25)
InChIKeyVMIGWTLGBPYZOQ-UHFFFAOYSA-N
MW565.84 g/mol
LogP3.22
Rot. Bonds7

About 6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide

6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide (PubChem CID 153076078) has the molecular formula C18H17ClIN3O4S2 and a molecular weight of 565.84 g/mol. Its IUPAC name is 6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide
PubChem CID153076078
Molecular FormulaC18H17ClIN3O4S2
Molecular Weight565.84 g/mol
Exact Mass564.94
IUPAC Name6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide
SMILESCSc1nc2c(C(=O)NOCCO)c(Cc3ccc(I)cc3Cl)n(C)c(=O)c2s1
InChIInChI=1S/C18H17ClIN3O4S2/c1-23-12(7-9-3-4-10(20)8-11(9)19)13(16(25)22-27-6-5-24)14-15(17(23)26)29-18(21-14)28-2/h3-4,8,24H,5-7H2,1-2H3,(H,22,25)
InChIKeyVMIGWTLGBPYZOQ-UHFFFAOYSA-N
XLogP3.22
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.84
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide?
The IUPAC name of 6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide (CID 153076078) is 6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide.
What is the SMILES notation for 6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide?
The canonical SMILES for 6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide is CSc1nc2c(C(=O)NOCCO)c(Cc3ccc(I)cc3Cl)n(C)c(=O)c2s1.
What is the InChIKey of 6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide?
The InChIKey is VMIGWTLGBPYZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClIN3O4S2/c1-23-12(7-9-3-4-10(20)8-11(9)19)13(16(25)22-27-6-5-24)14-15(17(23)26)29-18(21-14)28-2/h3-4,8,24H,5-7H2,1-2H3,(H,22,25).
What are the key properties of 6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide?
6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide has a molecular weight of 565.84 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-iodophenyl)methyl]-N-(2-hydroxyethoxy)-5-methyl-2-methylsulfanyl-4-oxo-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 153076078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).