2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C16H16N2O4S — CID 102558437

IUPAC2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CC1c1ccc(/C=C/C(=O)NCc2nc(C(=O)O)cs2)o1
InChIInChI=1S/C16H16N2O4S/c1-9-6-11(9)13-4-2-10(22-13)3-5-14(19)17-7-15-18-12(8-23-15)16(20)21/h2-5,8-9,11H,6-7H2,1H3,(H,17,19)(H,20,21)/b5-3+
InChIKeyIXZCXUNSMHHWEP-HWKANZROSA-N
MW332.38 g/mol
LogP2.89
Rot. Bonds6

About 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 102558437) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID102558437
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CC1c1ccc(/C=C/C(=O)NCc2nc(C(=O)O)cs2)o1
InChIInChI=1S/C16H16N2O4S/c1-9-6-11(9)13-4-2-10(22-13)3-5-14(19)17-7-15-18-12(8-23-15)16(20)21/h2-5,8-9,11H,6-7H2,1H3,(H,17,19)(H,20,21)/b5-3+
InChIKeyIXZCXUNSMHHWEP-HWKANZROSA-N
XLogP2.89
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[[(E)-3-(2,4,5-trimethylphenyl)prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99606126
(E)-N-[(2S)-butan-2-yl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 129419927
2-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoylamino]oxyacetic acid
CID 77012974
(E)-N-[(2-methoxyphenyl)methyl]-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 27017551
N-methyl-3-[[(Z)-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]propanamide
CID 98645041
(E)-N-(3-hydroxy-2-methylpropyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 65037410
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 103599760
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]prop-2-enamide
CID 51116195
(E)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-N-[(1S)-1-thiophen-2-ylethyl]prop-2-enamide
CID 39435422
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-N'-(2-phenylacetyl)prop-2-enehydrazide
CID 42921726
2-[[[(1R,2S)-2-(furan-2-yl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99605986
(E)-N-(5-hydroxy-4-methylpentyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 103862368

Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 102558437) is 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC1CC1c1ccc(/C=C/C(=O)NCc2nc(C(=O)O)cs2)o1.
What is the InChIKey of 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IXZCXUNSMHHWEP-HWKANZROSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9-6-11(9)13-4-2-10(22-13)3-5-14(19)17-7-15-18-12(8-23-15)16(20)21/h2-5,8-9,11H,6-7H2,1H3,(H,17,19)(H,20,21)/b5-3+.
What are the key properties of 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 102558437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).