5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid

C12H20N2O2S — CID 64631302

IUPAC5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CCCC(C)Nc1scnc1C(=O)O
InChIInChI=1S/C12H20N2O2S/c1-8(2)5-4-6-9(3)14-11-10(12(15)16)13-7-17-11/h7-9,14H,4-6H2,1-3H3,(H,15,16)
InChIKeyUILBSMVLOKCTNV-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.47
Rot. Bonds7

About 5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid

5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 64631302) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID64631302
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CCCC(C)Nc1scnc1C(=O)O
InChIInChI=1S/C12H20N2O2S/c1-8(2)5-4-6-9(3)14-11-10(12(15)16)13-7-17-11/h7-9,14H,4-6H2,1-3H3,(H,15,16)
InChIKeyUILBSMVLOKCTNV-UHFFFAOYSA-N
XLogP3.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid (CID 64631302) is 5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid is CC(C)CCCC(C)Nc1scnc1C(=O)O.
What is the InChIKey of 5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is UILBSMVLOKCTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8(2)5-4-6-9(3)14-11-10(12(15)16)13-7-17-11/h7-9,14H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid?
5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64631302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).