3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione

C16H15N2O3S+ — CID 143300081

IUPAC3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC(C)(C)c1csc(-c2cc[n+](-c3c(O)c(=O)c3=O)cc2)n1
InChIInChI=1S/C16H14N2O3S/c1-16(2,3)10-8-22-15(17-10)9-4-6-18(7-5-9)11-12(19)14(21)13(11)20/h4-8H,1-3H3/p+1
InChIKeyKMIWZJNANQGKCR-UHFFFAOYSA-O
MW315.37 g/mol
LogP1.69
Rot. Bonds2

About 3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione

3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 143300081) has the molecular formula C16H15N2O3S+ and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID143300081
Molecular FormulaC16H15N2O3S+
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC(C)(C)c1csc(-c2cc[n+](-c3c(O)c(=O)c3=O)cc2)n1
InChIInChI=1S/C16H14N2O3S/c1-16(2,3)10-8-22-15(17-10)9-4-6-18(7-5-9)11-12(19)14(21)13(11)20/h4-8H,1-3H3/p+1
InChIKeyKMIWZJNANQGKCR-UHFFFAOYSA-O
XLogP1.69
TPSA71.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione (CID 143300081) is 3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione is CC(C)(C)c1csc(-c2cc[n+](-c3c(O)c(=O)c3=O)cc2)n1.
What is the InChIKey of 3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is KMIWZJNANQGKCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2O3S/c1-16(2,3)10-8-22-15(17-10)9-4-6-18(7-5-9)11-12(19)14(21)13(11)20/h4-8H,1-3H3/p+1.
What are the key properties of 3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 315.37 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butyl-1,3-thiazol-2-yl)pyridin-1-ium-1-yl]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143300081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).