3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one

C19H14N2O5S3 — CID 76552702

IUPAC3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one
SMILESCS(=O)(=O)c1ccc(Cn2c(=O)oc3ccc(C=C4SC(=S)NC4=O)cc32)cc1
InChIInChI=1S/C19H14N2O5S3/c1-29(24,25)13-5-2-11(3-6-13)10-21-14-8-12(4-7-15(14)26-19(21)23)9-16-17(22)20-18(27)28-16/h2-9H,10H2,1H3,(H,20,22,27)
InChIKeyWVHJAEQGWUCUGU-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.54
Rot. Bonds4

About 3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one

3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one (PubChem CID 76552702) has the molecular formula C19H14N2O5S3 and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one
PubChem CID76552702
Molecular FormulaC19H14N2O5S3
Molecular Weight446.53 g/mol
Exact Mass446.01
IUPAC Name3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one
SMILESCS(=O)(=O)c1ccc(Cn2c(=O)oc3ccc(C=C4SC(=S)NC4=O)cc32)cc1
InChIInChI=1S/C19H14N2O5S3/c1-29(24,25)13-5-2-11(3-6-13)10-21-14-8-12(4-7-15(14)26-19(21)23)9-16-17(22)20-18(27)28-16/h2-9H,10H2,1H3,(H,20,22,27)
InChIKeyWVHJAEQGWUCUGU-UHFFFAOYSA-N
XLogP2.54
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one (CID 76552702) is 3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one is CS(=O)(=O)c1ccc(Cn2c(=O)oc3ccc(C=C4SC(=S)NC4=O)cc32)cc1.
What is the InChIKey of 3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one?
The InChIKey is WVHJAEQGWUCUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S3/c1-29(24,25)13-5-2-11(3-6-13)10-21-14-8-12(4-7-15(14)26-19(21)23)9-16-17(22)20-18(27)28-16/h2-9H,10H2,1H3,(H,20,22,27).
What are the key properties of 3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one?
3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one has a molecular weight of 446.53 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonylphenyl)methyl]-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 76552702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).