2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C15H15N3O4S2 — CID 149116845

IUPAC2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1
InChIInChI=1S/C15H15N3O4S2/c1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h6-7H,2-5H2,1H3,(H,16,20)(H,21,22)
InChIKeyQYNMCWJEUXGIHM-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.34
Rot. Bonds7

About 2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 149116845) has the molecular formula C15H15N3O4S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID149116845
Molecular FormulaC15H15N3O4S2
Molecular Weight365.44 g/mol
Exact Mass365.05
IUPAC Name2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1
InChIInChI=1S/C15H15N3O4S2/c1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h6-7H,2-5H2,1H3,(H,16,20)(H,21,22)
InChIKeyQYNMCWJEUXGIHM-UHFFFAOYSA-N
XLogP2.34
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-Acetamidoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 324009
2-[2-[[[3-(1-Aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 137442228
2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452544
2-[2-[[[3-[1-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452569
2-[2-[[[4-Methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452590
2-[2-[[Methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452597
2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]carbamoylamino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452686
2-[2-[[[3-(1-Chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 140957812
CID 140957818
CID 140957818
2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 140957819
2-[2-[[(4-Chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 140957823
2-[2-[5-[1-[[(6S,11R)-13-amino-6-methyl-3,8,10,13-tetraoxo-11-(tetradecanoylamino)tridecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 147159903

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 149116845) is 2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.
What is the InChIKey of 2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QYNMCWJEUXGIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22/h6-7H,2-5H2,1H3,(H,16,20)(H,21,22).
What are the key properties of 2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 365.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 149116845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).