2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid

C11H15N3O3S — CID 115424822

IUPAC2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCCC(=O)NC2CC2)nc1C(=O)O
InChIInChI=1S/C11H15N3O3S/c1-6-9(10(16)17)14-11(18-6)12-5-4-8(15)13-7-2-3-7/h7H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyMJECSHYANSRPAO-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.23
Rot. Bonds6

About 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115424822) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115424822
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCCC(=O)NC2CC2)nc1C(=O)O
InChIInChI=1S/C11H15N3O3S/c1-6-9(10(16)17)14-11(18-6)12-5-4-8(15)13-7-2-3-7/h7H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyMJECSHYANSRPAO-UHFFFAOYSA-N
XLogP1.23
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115424822) is 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(NCCC(=O)NC2CC2)nc1C(=O)O.
What is the InChIKey of 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is MJECSHYANSRPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-6-9(10(16)17)14-11(18-6)12-5-4-8(15)13-7-2-3-7/h7H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115424822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).