(6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione

C16H13NO4S2 — CID 94855713

IUPAC(6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione
SMILESCc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)OC3=O)cc1
InChIInChI=1S/C16H13NO4S2/c1-8-2-4-9(5-3-8)11-12-13(17-15(20)23-12)22-7-16(11)6-10(18)21-14(16)19/h2-5,11H,6-7H2,1H3,(H,17,20)/t11-,16+/m1/s1
InChIKeyWKZWARGPGUQSOL-BZNIZROVSA-N
MW347.42 g/mol
LogP2.44
Rot. Bonds1

About (6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione

(6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione (PubChem CID 94855713) has the molecular formula C16H13NO4S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione.

Molecular Properties

Compound Name(6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione
PubChem CID94855713
Molecular FormulaC16H13NO4S2
Molecular Weight347.42 g/mol
Exact Mass347.03
IUPAC Name(6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione
SMILESCc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)OC3=O)cc1
InChIInChI=1S/C16H13NO4S2/c1-8-2-4-9(5-3-8)11-12-13(17-15(20)23-12)22-7-16(11)6-10(18)21-14(16)19/h2-5,11H,6-7H2,1H3,(H,17,20)/t11-,16+/m1/s1
InChIKeyWKZWARGPGUQSOL-BZNIZROVSA-N
XLogP2.44
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione?
The IUPAC name of (6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione (CID 94855713) is (6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione.
What is the SMILES notation for (6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione?
The canonical SMILES for (6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione is Cc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)OC3=O)cc1.
What is the InChIKey of (6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione?
The InChIKey is WKZWARGPGUQSOL-BZNIZROVSA-N. The full InChI is InChI=1S/C16H13NO4S2/c1-8-2-4-9(5-3-8)11-12-13(17-15(20)23-12)22-7-16(11)6-10(18)21-14(16)19/h2-5,11H,6-7H2,1H3,(H,17,20)/t11-,16+/m1/s1.
What are the key properties of (6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione?
(6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione has a molecular weight of 347.42 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-(4-methylphenyl)spiro[5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6,3'-oxolane]-2,2',5'-trione is sourced from PubChem (CID 94855713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).