3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one

C19H21N3O4S2 — CID 8752327

IUPAC3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one
SMILESC=CCn1c(SCC(=O)N2CCOC2=O)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C19H21N3O4S2/c1-2-8-22-17(24)15-12-6-4-3-5-7-13(12)28-16(15)20-18(22)27-11-14(23)21-9-10-26-19(21)25/h2H,1,3-11H2
InChIKeyPYUQFTBJNMLLFP-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.98
Rot. Bonds5

About 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one

3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one (PubChem CID 8752327) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one
PubChem CID8752327
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one
SMILESC=CCn1c(SCC(=O)N2CCOC2=O)nc2sc3c(c2c1=O)CCCCC3
InChIInChI=1S/C19H21N3O4S2/c1-2-8-22-17(24)15-12-6-4-3-5-7-13(12)28-16(15)20-18(22)27-11-14(23)21-9-10-26-19(21)25/h2H,1,3-11H2
InChIKeyPYUQFTBJNMLLFP-UHFFFAOYSA-N
XLogP2.98
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1039283
N-cyclopropyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2699652
2-[2-[(2R)-2,3-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130198201
N-cyclopropyl-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2679974
N-benzyl-2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 2699653
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105
ethyl 3-oxo-4-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]butanoate
CID 6491644
2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4644660
2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 130188430
2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1305996
2-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2303012
N-methyl-2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 3965838

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one (CID 8752327) is 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one is C=CCn1c(SCC(=O)N2CCOC2=O)nc2sc3c(c2c1=O)CCCCC3.
What is the InChIKey of 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one?
The InChIKey is PYUQFTBJNMLLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-2-8-22-17(24)15-12-6-4-3-5-7-13(12)28-16(15)20-18(22)27-11-14(23)21-9-10-26-19(21)25/h2H,1,3-11H2.
What are the key properties of 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one?
3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one has a molecular weight of 419.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 8752327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).