3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C19H21N3O2S2 — CID 128935954

IUPAC3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)c1ccc(-c2ncc(CN3C(=O)NC4(CCSC4)C3=O)s2)cc1
InChIInChI=1S/C19H21N3O2S2/c1-12(2)13-3-5-14(6-4-13)16-20-9-15(26-16)10-22-17(23)19(21-18(22)24)7-8-25-11-19/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,21,24)
InChIKeyWRJVIPSPNZWPMC-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.86
Rot. Bonds4

About 3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 128935954) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID128935954
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)c1ccc(-c2ncc(CN3C(=O)NC4(CCSC4)C3=O)s2)cc1
InChIInChI=1S/C19H21N3O2S2/c1-12(2)13-3-5-14(6-4-13)16-20-9-15(26-16)10-22-17(23)19(21-18(22)24)7-8-25-11-19/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,21,24)
InChIKeyWRJVIPSPNZWPMC-UHFFFAOYSA-N
XLogP3.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 128935954) is 3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is CC(C)c1ccc(-c2ncc(CN3C(=O)NC4(CCSC4)C3=O)s2)cc1.
What is the InChIKey of 3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is WRJVIPSPNZWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-12(2)13-3-5-14(6-4-13)16-20-9-15(26-16)10-22-17(23)19(21-18(22)24)7-8-25-11-19/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,21,24).
What are the key properties of 3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 387.53 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 128935954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).