4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid

C15H18N2O2S2 — CID 61230226

IUPAC4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCc2csc(C(C)C)n2)n1
InChIInChI=1S/C15H18N2O2S2/c1-8(2)13-17-11(6-20-13)7-21-14-12(15(18)19)9(3)5-10(4)16-14/h5-6,8H,7H2,1-4H3,(H,18,19)
InChIKeyMXCGGJLJGGGORU-UHFFFAOYSA-N
MW322.46 g/mol
LogP4.27
Rot. Bonds5

About 4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid

4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 61230226) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID61230226
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCc2csc(C(C)C)n2)n1
InChIInChI=1S/C15H18N2O2S2/c1-8(2)13-17-11(6-20-13)7-21-14-12(15(18)19)9(3)5-10(4)16-14/h5-6,8H,7H2,1-4H3,(H,18,19)
InChIKeyMXCGGJLJGGGORU-UHFFFAOYSA-N
XLogP4.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 61230226) is 4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCc2csc(C(C)C)n2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is MXCGGJLJGGGORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-8(2)13-17-11(6-20-13)7-21-14-12(15(18)19)9(3)5-10(4)16-14/h5-6,8H,7H2,1-4H3,(H,18,19).
What are the key properties of 4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 322.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 61230226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).