(2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid

C25H21FN4O4S — CID 58926011

IUPAC(2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(N[C@@H](Cc2cscn2)C(=O)O)nc1
InChIInChI=1S/C25H21FN4O4S/c1-25(2)17(9-20(34-25)22-16-5-4-14(26)7-18(16)30-23(22)31)13-3-6-21(27-10-13)29-19(24(32)33)8-15-11-35-12-28-15/h3-7,9-12,19H,8H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)/b22-20+/t19-/m0/s1
InChIKeyUIZZMLWZNAHMLT-QGWGWZPUSA-N
MW492.53 g/mol
LogP4.34
Rot. Bonds6

About (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid

(2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 58926011) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
PubChem CID58926011
Molecular FormulaC25H21FN4O4S
Molecular Weight492.53 g/mol
Exact Mass492.13
IUPAC Name(2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(N[C@@H](Cc2cscn2)C(=O)O)nc1
InChIInChI=1S/C25H21FN4O4S/c1-25(2)17(9-20(34-25)22-16-5-4-14(26)7-18(16)30-23(22)31)13-3-6-21(27-10-13)29-19(24(32)33)8-15-11-35-12-28-15/h3-7,9-12,19H,8H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)/b22-20+/t19-/m0/s1
InChIKeyUIZZMLWZNAHMLT-QGWGWZPUSA-N
XLogP4.34
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid
CID 58926460
2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate
CID 58926301
(2S)-2-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 69450964
3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69450107
methyl 3-[3-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]propanoate
CID 69449539
methyl 5-[5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-1-benzothiophene-2-carboxylate
CID 69449106
3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451328
1-[[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzoyl]amino]cyclopropane-1-carboxylic acid
CID 71129246
4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]benzaldehyde
CID 58926440
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid (CID 58926011) is (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(N[C@@H](Cc2cscn2)C(=O)O)nc1.
What is the InChIKey of (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?
The InChIKey is UIZZMLWZNAHMLT-QGWGWZPUSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-25(2)17(9-20(34-25)22-16-5-4-14(26)7-18(16)30-23(22)31)13-3-6-21(27-10-13)29-19(24(32)33)8-15-11-35-12-28-15/h3-7,9-12,19H,8H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)/b22-20+/t19-/m0/s1.
What are the key properties of (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?
(2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 492.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 58926011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).