2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid

C12H20N2O2S — CID 80569265

IUPAC2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H20N2O2S/c1-8(2)5-14(6-9(3)4)12-13-10(7-17-12)11(15)16/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyPVJRCTAYZMRLQF-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.96
Rot. Bonds6

About 2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid

2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80569265) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID80569265
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H20N2O2S/c1-8(2)5-14(6-9(3)4)12-13-10(7-17-12)11(15)16/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyPVJRCTAYZMRLQF-UHFFFAOYSA-N
XLogP2.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid (CID 80569265) is 2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid is CC(C)CN(CC(C)C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PVJRCTAYZMRLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8(2)5-14(6-9(3)4)12-13-10(7-17-12)11(15)16/h7-9H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid?
2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80569265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).