4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole

C15H10N2OS5 — CID 102083451

IUPAC4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole
SMILESCOc1sc(-c2ccccn2)nc1C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C15H10N2OS5/c1-18-13-11(17-12(23-13)9-4-2-3-5-16-9)10-8-21-15(22-10)14-19-6-7-20-14/h2-8H,1H3
InChIKeyVVXOPKGFKMQCFD-UHFFFAOYSA-N
MW394.59 g/mol
LogP6.07
Rot. Bonds3

About 4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole

4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole (PubChem CID 102083451) has the molecular formula C15H10N2OS5 and a molecular weight of 394.59 g/mol. Its IUPAC name is 4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole
PubChem CID102083451
Molecular FormulaC15H10N2OS5
Molecular Weight394.59 g/mol
Exact Mass393.94
IUPAC Name4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole
SMILESCOc1sc(-c2ccccn2)nc1C1=CSC(=C2SC=CS2)S1
InChIInChI=1S/C15H10N2OS5/c1-18-13-11(17-12(23-13)9-4-2-3-5-16-9)10-8-21-15(22-10)14-19-6-7-20-14/h2-8H,1H3
InChIKeyVVXOPKGFKMQCFD-UHFFFAOYSA-N
XLogP6.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole?
The IUPAC name of 4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole (CID 102083451) is 4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole?
The canonical SMILES for 4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole is COc1sc(-c2ccccn2)nc1C1=CSC(=C2SC=CS2)S1.
What is the InChIKey of 4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole?
The InChIKey is VVXOPKGFKMQCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2OS5/c1-18-13-11(17-12(23-13)9-4-2-3-5-16-9)10-8-21-15(22-10)14-19-6-7-20-14/h2-8H,1H3.
What are the key properties of 4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole?
4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole has a molecular weight of 394.59 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]-5-methoxy-2-pyridin-2-yl-1,3-thiazole is sourced from PubChem (CID 102083451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).