3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile

C36H27N3O3S3 — CID 19918053

IUPAC3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(SCc2cc(=O)c(OC(c3ccccc3)c3ccccc3)cn2OC(c2ccccc2)c2ccccc2)[nH]sc1=S
InChIInChI=1S/C36H27N3O3S3/c37-22-30-35(38-45-36(30)43)44-24-29-21-31(40)32(41-33(25-13-5-1-6-14-25)26-15-7-2-8-16-26)23-39(29)42-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-21,23,33-34,38H,24H2
InChIKeyKOJQIFLVCOGJID-UHFFFAOYSA-N
MW645.83 g/mol
LogP8.52
Rot. Bonds11

About 3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile

3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile (PubChem CID 19918053) has the molecular formula C36H27N3O3S3 and a molecular weight of 645.83 g/mol. Its IUPAC name is 3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile
PubChem CID19918053
Molecular FormulaC36H27N3O3S3
Molecular Weight645.83 g/mol
Exact Mass645.12
IUPAC Name3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(SCc2cc(=O)c(OC(c3ccccc3)c3ccccc3)cn2OC(c2ccccc2)c2ccccc2)[nH]sc1=S
InChIInChI=1S/C36H27N3O3S3/c37-22-30-35(38-45-36(30)43)44-24-29-21-31(40)32(41-33(25-13-5-1-6-14-25)26-15-7-2-8-16-26)23-39(29)42-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-21,23,33-34,38H,24H2
InChIKeyKOJQIFLVCOGJID-UHFFFAOYSA-N
XLogP8.52
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile (CID 19918053) is 3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile is N#Cc1c(SCc2cc(=O)c(OC(c3ccccc3)c3ccccc3)cn2OC(c2ccccc2)c2ccccc2)[nH]sc1=S.
What is the InChIKey of 3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile?
The InChIKey is KOJQIFLVCOGJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O3S3/c37-22-30-35(38-45-36(30)43)44-24-29-21-31(40)32(41-33(25-13-5-1-6-14-25)26-15-7-2-8-16-26)23-39(29)42-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-21,23,33-34,38H,24H2.
What are the key properties of 3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile?
3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile has a molecular weight of 645.83 g/mol, XLogP of 8.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methylsulfanyl]-5-sulfanylidene-2H-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 19918053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).