[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C25H22N2O4S — CID 122345751

IUPAC[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCOc1ccc(C2SCCN2C(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1OC
InChIInChI=1S/C25H22N2O4S/c1-29-21-11-9-18(15-22(21)30-2)25-27(12-13-32-25)24(28)17-8-10-20-19(14-17)23(31-26-20)16-6-4-3-5-7-16/h3-11,14-15,25H,12-13H2,1-2H3
InChIKeyCBINPPDYNVIWAZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.40
Rot. Bonds5

About [2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 122345751) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID122345751
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCOc1ccc(C2SCCN2C(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1OC
InChIInChI=1S/C25H22N2O4S/c1-29-21-11-9-18(15-22(21)30-2)25-27(12-13-32-25)24(28)17-8-10-20-19(14-17)23(31-26-20)16-6-4-3-5-7-16/h3-11,14-15,25H,12-13H2,1-2H3
InChIKeyCBINPPDYNVIWAZ-UHFFFAOYSA-N
XLogP5.40
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 122345751) is [2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is COc1ccc(C2SCCN2C(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is CBINPPDYNVIWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-29-21-11-9-18(15-22(21)30-2)25-27(12-13-32-25)24(28)17-8-10-20-19(14-17)23(31-26-20)16-6-4-3-5-7-16/h3-11,14-15,25H,12-13H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 446.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 122345751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).