5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

C21H21N3O3S2 — CID 10717383

IUPAC5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3oc(Cc4csc(C5CCCCC5)n4)nc3c2)S1
InChIInChI=1S/C21H21N3O3S2/c25-19-17(29-21(26)24-19)9-12-6-7-16-15(8-12)23-18(27-16)10-14-11-28-20(22-14)13-4-2-1-3-5-13/h6-8,11,13,17H,1-5,9-10H2,(H,24,25,26)
InChIKeyBFDNTEFJQZWYAV-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.82
Rot. Bonds5

About 5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10717383) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10717383
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc3oc(Cc4csc(C5CCCCC5)n4)nc3c2)S1
InChIInChI=1S/C21H21N3O3S2/c25-19-17(29-21(26)24-19)9-12-6-7-16-15(8-12)23-18(27-16)10-14-11-28-20(22-14)13-4-2-1-3-5-13/h6-8,11,13,17H,1-5,9-10H2,(H,24,25,26)
InChIKeyBFDNTEFJQZWYAV-UHFFFAOYSA-N
XLogP4.82
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 10502283
5-[[2-[(4-aminophenyl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 11792363
5-[[2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 10810309
5-[[2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 14674499
5-[[2-(2-phenylethyl)-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 10498189
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644
5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061687
5-[[2-[(3-chlorophenyl)methyl]-1-benzofuran-5-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 88622906
5-(spiro[3,4-dihydrochromene-2,1'-cycloheptane]-6-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 14891561
5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061688
5-[[7-[2-(1,3-benzoxazol-2-yl)ethoxy]quinolin-3-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 21469318
5-[[4-(cyclopentylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 12944221

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 10717383) is 5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc3oc(Cc4csc(C5CCCCC5)n4)nc3c2)S1.
What is the InChIKey of 5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BFDNTEFJQZWYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c25-19-17(29-21(26)24-19)9-12-6-7-16-15(8-12)23-18(27-16)10-14-11-28-20(22-14)13-4-2-1-3-5-13/h6-8,11,13,17H,1-5,9-10H2,(H,24,25,26).
What are the key properties of 5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 427.55 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-1,3-benzoxazol-5-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10717383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).