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

C35H28N2O3S3 — CID 19918062

IUPAC1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one
SMILESO=c1cc(CSc2csc(=S)[nH]2)n(OC(c2ccccc2)c2ccccc2)cc1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H28N2O3S3/c38-30-21-29(23-42-32-24-43-35(41)36-32)37(40-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28)22-31(30)39-33(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h1-22,24,33-34H,23H2,(H,36,41)
InChIKeyYOXAPKQNHLRCLY-UHFFFAOYSA-N
MW620.82 g/mol
LogP8.65
Rot. Bonds11

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

1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one (PubChem CID 19918062) has the molecular formula C35H28N2O3S3 and a molecular weight of 620.82 g/mol. Its IUPAC name is 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one.

Molecular Properties

Compound Name1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one
PubChem CID19918062
Molecular FormulaC35H28N2O3S3
Molecular Weight620.82 g/mol
Exact Mass620.13
IUPAC Name1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one
SMILESO=c1cc(CSc2csc(=S)[nH]2)n(OC(c2ccccc2)c2ccccc2)cc1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H28N2O3S3/c38-30-21-29(23-42-32-24-43-35(41)36-32)37(40-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28)22-31(30)39-33(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h1-22,24,33-34H,23H2,(H,36,41)
InChIKeyYOXAPKQNHLRCLY-UHFFFAOYSA-N
XLogP8.65
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 58.65
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-thiazol-4-yl)sulfanylmethyl]pyridin-4-one?
The IUPAC name of 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one (CID 19918062) is 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one.
What is the SMILES notation for 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one?
The canonical SMILES for 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one is O=c1cc(CSc2csc(=S)[nH]2)n(OC(c2ccccc2)c2ccccc2)cc1OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one?
The InChIKey is YOXAPKQNHLRCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O3S3/c38-30-21-29(23-42-32-24-43-35(41)36-32)37(40-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28)22-31(30)39-33(25-13-5-1-6-14-25)26-15-7-2-8-16-26/h1-22,24,33-34H,23H2,(H,36,41).
What are the key properties of 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one?
1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one has a molecular weight of 620.82 g/mol, XLogP of 8.65, 11 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-thiazol-4-yl)sulfanylmethyl]pyridin-4-one is sourced from PubChem (CID 19918062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).