2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid

C14H16N2O4S2 — CID 175456463

IUPAC2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)c(N(c2sc(C)nc2C(=O)O)S(=O)O)c(C)c1
InChIInChI=1S/C14H16N2O4S2/c1-7-5-8(2)12(9(3)6-7)16(22(19)20)13-11(14(17)18)15-10(4)21-13/h5-6H,1-4H3,(H,17,18)(H,19,20)
InChIKeyAGYBTZKATPEJKT-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.35
Rot. Bonds4

About 2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid

2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 175456463) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID175456463
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)c(N(c2sc(C)nc2C(=O)O)S(=O)O)c(C)c1
InChIInChI=1S/C14H16N2O4S2/c1-7-5-8(2)12(9(3)6-7)16(22(19)20)13-11(14(17)18)15-10(4)21-13/h5-6H,1-4H3,(H,17,18)(H,19,20)
InChIKeyAGYBTZKATPEJKT-UHFFFAOYSA-N
XLogP3.35
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid (CID 175456463) is 2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid is Cc1cc(C)c(N(c2sc(C)nc2C(=O)O)S(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is AGYBTZKATPEJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-7-5-8(2)12(9(3)6-7)16(22(19)20)13-11(14(17)18)15-10(4)21-13/h5-6H,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid?
2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 340.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,4,6-trimethyl-N-sulfinoanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175456463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).