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

C34H27N3O3S3 — CID 19918043

IUPAC1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one
SMILESO=c1cc(CSc2n[nH]c(=S)s2)n(OC(c2ccccc2)c2ccccc2)cc1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27N3O3S3/c38-29-21-28(23-42-34-36-35-33(41)43-34)37(40-32(26-17-9-3-10-18-26)27-19-11-4-12-20-27)22-30(29)39-31(24-13-5-1-6-14-24)25-15-7-2-8-16-25/h1-22,31-32H,23H2,(H,35,41)
InChIKeyPKHWBUCVACWMGY-UHFFFAOYSA-N
MW621.81 g/mol
LogP8.04
Rot. Bonds11

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

1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one (PubChem CID 19918043) has the molecular formula C34H27N3O3S3 and a molecular weight of 621.81 g/mol. Its IUPAC name is 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one.

Molecular Properties

Compound Name1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one
PubChem CID19918043
Molecular FormulaC34H27N3O3S3
Molecular Weight621.81 g/mol
Exact Mass621.12
IUPAC Name1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one
SMILESO=c1cc(CSc2n[nH]c(=S)s2)n(OC(c2ccccc2)c2ccccc2)cc1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27N3O3S3/c38-29-21-28(23-42-34-36-35-33(41)43-34)37(40-32(26-17-9-3-10-18-26)27-19-11-4-12-20-27)22-30(29)39-31(24-13-5-1-6-14-24)25-15-7-2-8-16-25/h1-22,31-32H,23H2,(H,35,41)
InChIKeyPKHWBUCVACWMGY-UHFFFAOYSA-N
XLogP8.04
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate
CID 19918048
3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile
CID 19918053
1,5-dibenzhydryloxy-2-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-one
CID 19918056
1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3-thiazol-4-yl)sulfanylmethyl]pyridin-4-one
CID 19918062
1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methyl]pyridin-4-one
CID 19918086
1,5-Dibenzhydryloxy-2-[(4-methyl-3-sulfanylidene-1,2,4-triazolidin-1-yl)sulfanylmethyl]pyridin-4-one
CID 19918101

Frequently Asked Questions

What is the IUPAC name of 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one?
The IUPAC name of 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one (CID 19918043) is 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one.
What is the SMILES notation for 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one?
The canonical SMILES for 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one is O=c1cc(CSc2n[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)sulfanylmethyl]pyridin-4-one?
The InChIKey is PKHWBUCVACWMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O3S3/c38-29-21-28(23-42-34-36-35-33(41)43-34)37(40-32(26-17-9-3-10-18-26)27-19-11-4-12-20-27)22-30(29)39-31(24-13-5-1-6-14-24)25-15-7-2-8-16-25/h1-22,31-32H,23H2,(H,35,41).
What are the key properties of 1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one?
1,5-dibenzhydryloxy-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]pyridin-4-one has a molecular weight of 621.81 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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)sulfanylmethyl]pyridin-4-one is sourced from PubChem (CID 19918043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).