(5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid

C21H16FNO5S2 — CID 39840462

IUPAC(5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESCOc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@@H]2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FNO5S2/c1-28-13-8-4-10(5-9-13)14-15(16(24)11-2-6-12(22)7-3-11)18(20(25)26)29-19-17(14)30-21(27)23-19/h2-9,14-15,18H,1H3,(H,23,27)(H,25,26)/t14-,15-,18-/m0/s1
InChIKeyLZNDVARHFAXPRW-MPGHIAIKSA-N
MW445.49 g/mol
LogP3.77
Rot. Bonds5

About (5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid

(5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid (PubChem CID 39840462) has the molecular formula C21H16FNO5S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is (5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name(5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid
PubChem CID39840462
Molecular FormulaC21H16FNO5S2
Molecular Weight445.49 g/mol
Exact Mass445.05
IUPAC Name(5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESCOc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@@H]2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FNO5S2/c1-28-13-8-4-10(5-9-13)14-15(16(24)11-2-6-12(22)7-3-11)18(20(25)26)29-19-17(14)30-21(27)23-19/h2-9,14-15,18H,1H3,(H,23,27)(H,25,26)/t14-,15-,18-/m0/s1
InChIKeyLZNDVARHFAXPRW-MPGHIAIKSA-N
XLogP3.77
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid?
The IUPAC name of (5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid (CID 39840462) is (5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for (5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for (5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid is COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@@H]2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid?
The InChIKey is LZNDVARHFAXPRW-MPGHIAIKSA-N. The full InChI is InChI=1S/C21H16FNO5S2/c1-28-13-8-4-10(5-9-13)14-15(16(24)11-2-6-12(22)7-3-11)18(20(25)26)29-19-17(14)30-21(27)23-19/h2-9,14-15,18H,1H3,(H,23,27)(H,25,26)/t14-,15-,18-/m0/s1.
What are the key properties of (5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid?
(5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-6-(4-fluorobenzoyl)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 39840462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).