9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

C15H9ClN4O3S2 — CID 3003719

IUPAC9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C15H9ClN4O3S2/c16-6-3-1-5(2-4-6)7-8-10(21)17-14(24)19-12(8)23-13-9(7)11(22)18-15(25)20-13/h1-4,7H,(H2,17,19,21,24)(H2,18,20,22,25)
InChIKeyPTXJSSLSLXBAEJ-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.12
Rot. Bonds1

About 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (PubChem CID 3003719) has the molecular formula C15H9ClN4O3S2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.

Molecular Properties

Compound Name9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
PubChem CID3003719
Molecular FormulaC15H9ClN4O3S2
Molecular Weight392.85 g/mol
Exact Mass391.98
IUPAC Name9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=O)O2
InChIInChI=1S/C15H9ClN4O3S2/c16-6-3-1-5(2-4-6)7-8-10(21)17-14(24)19-12(8)23-13-9(7)11(22)18-15(25)20-13/h1-4,7H,(H2,17,19,21,24)(H2,18,20,22,25)
InChIKeyPTXJSSLSLXBAEJ-UHFFFAOYSA-N
XLogP3.12
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The IUPAC name of 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (CID 3003719) is 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.
What is the SMILES notation for 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The canonical SMILES for 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=O)O2.
What is the InChIKey of 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The InChIKey is PTXJSSLSLXBAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O3S2/c16-6-3-1-5(2-4-6)7-8-10(21)17-14(24)19-12(8)23-13-9(7)11(22)18-15(25)20-13/h1-4,7H,(H2,17,19,21,24)(H2,18,20,22,25).
What are the key properties of 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione has a molecular weight of 392.85 g/mol, XLogP of 3.12, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is sourced from PubChem (CID 3003719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).