1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one

C34H27N3O3S2 — CID 19918086

IUPAC1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one
SMILESO=c1cc(Cc2n[nH]c(=S)s2)n(OC(c2ccccc2)c2ccccc2)cc1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27N3O3S2/c38-29-21-28(22-31-35-36-34(41)42-31)37(40-33(26-17-9-3-10-18-26)27-19-11-4-12-20-27)23-30(29)39-32(24-13-5-1-6-14-24)25-15-7-2-8-16-25/h1-21,23,32-33H,22H2,(H,36,41)
InChIKeyJDWLOZSRPNAGEQ-UHFFFAOYSA-N
MW589.74 g/mol
LogP7.34
Rot. Bonds10

About 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one

1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one (PubChem CID 19918086) has the molecular formula C34H27N3O3S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one.

Molecular Properties

Compound Name1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one
PubChem CID19918086
Molecular FormulaC34H27N3O3S2
Molecular Weight589.74 g/mol
Exact Mass589.15
IUPAC Name1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one
SMILESO=c1cc(Cc2n[nH]c(=S)s2)n(OC(c2ccccc2)c2ccccc2)cc1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27N3O3S2/c38-29-21-28(22-31-35-36-34(41)42-31)37(40-33(26-17-9-3-10-18-26)27-19-11-4-12-20-27)23-30(29)39-32(24-13-5-1-6-14-24)25-15-7-2-8-16-25/h1-21,23,32-33H,22H2,(H,36,41)
InChIKeyJDWLOZSRPNAGEQ-UHFFFAOYSA-N
XLogP7.34
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one?
The IUPAC name of 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one (CID 19918086) is 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one.
What is the SMILES notation for 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one?
The canonical SMILES for 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one is O=c1cc(Cc2n[nH]c(=S)s2)n(OC(c2ccccc2)c2ccccc2)cc1OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one?
The InChIKey is JDWLOZSRPNAGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O3S2/c38-29-21-28(22-31-35-36-34(41)42-31)37(40-33(26-17-9-3-10-18-26)27-19-11-4-12-20-27)23-30(29)39-32(24-13-5-1-6-14-24)25-15-7-2-8-16-25/h1-21,23,32-33H,22H2,(H,36,41).
What are the key properties of 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one?
1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one has a molecular weight of 589.74 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one is sourced from PubChem (CID 19918086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).