(15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione

C17H11NO3S — CID 136756878

IUPAC(15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione
SMILESC/C(O)=c1/c(=O)c2cccc3sc4ccccc4n(c1=O)-c32
InChIInChI=1S/C17H11NO3S/c1-9(19)14-16(20)10-5-4-8-13-15(10)18(17(14)21)11-6-2-3-7-12(11)22-13/h2-8,19H,1H3/b14-9+
InChIKeyCWRXMTIOSQJJGA-NTEUORMPSA-N
MW309.35 g/mol
LogP2.41
Rot. Bonds

About (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione

(15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione (PubChem CID 136756878) has the molecular formula C17H11NO3S and a molecular weight of 309.35 g/mol. Its IUPAC name is (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione.

Molecular Properties

Compound Name(15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione
PubChem CID136756878
Molecular FormulaC17H11NO3S
Molecular Weight309.35 g/mol
Exact Mass309.05
IUPAC Name(15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione
SMILESC/C(O)=c1/c(=O)c2cccc3sc4ccccc4n(c1=O)-c32
InChIInChI=1S/C17H11NO3S/c1-9(19)14-16(20)10-5-4-8-13-15(10)18(17(14)21)11-6-2-3-7-12(11)22-13/h2-8,19H,1H3/b14-9+
InChIKeyCWRXMTIOSQJJGA-NTEUORMPSA-N
XLogP2.41
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione?
The IUPAC name of (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione (CID 136756878) is (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione.
What is the SMILES notation for (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione?
The canonical SMILES for (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione is C/C(O)=c1/c(=O)c2cccc3sc4ccccc4n(c1=O)-c32.
What is the InChIKey of (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione?
The InChIKey is CWRXMTIOSQJJGA-NTEUORMPSA-N. The full InChI is InChI=1S/C17H11NO3S/c1-9(19)14-16(20)10-5-4-8-13-15(10)18(17(14)21)11-6-2-3-7-12(11)22-13/h2-8,19H,1H3/b14-9+.
What are the key properties of (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione?
(15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione has a molecular weight of 309.35 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione is sourced from PubChem (CID 136756878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).