2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid

C14H15N3O3S — CID 65207093

IUPAC2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
SMILESCC(C)c1nnsc1C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-8(2)11-12(21-16-15-11)13(18)17(3)10-7-5-4-6-9(10)14(19)20/h4-8H,1-3H3,(H,19,20)
InChIKeyGXJKBCHFRWNGQB-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.64
Rot. Bonds4

About 2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid

2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid (PubChem CID 65207093) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
PubChem CID65207093
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
SMILESCC(C)c1nnsc1C(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-8(2)11-12(21-16-15-11)13(18)17(3)10-7-5-4-6-9(10)14(19)20/h4-8H,1-3H3,(H,19,20)
InChIKeyGXJKBCHFRWNGQB-UHFFFAOYSA-N
XLogP2.64
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid (CID 65207093) is 2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid is CC(C)c1nnsc1C(=O)N(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid?
The InChIKey is GXJKBCHFRWNGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8(2)11-12(21-16-15-11)13(18)17(3)10-7-5-4-6-9(10)14(19)20/h4-8H,1-3H3,(H,19,20).
What are the key properties of 2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid?
2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 65207093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).