2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C22H17FN2O3S2 — CID 73385831

IUPAC2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1c(C=C2SC(=S)N(CC(=O)O)C2=O)c2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C22H17FN2O3S2/c1-13-16(10-19-21(28)25(12-20(26)27)22(29)30-19)15-7-3-5-9-18(15)24(13)11-14-6-2-4-8-17(14)23/h2-10H,11-12H2,1H3,(H,26,27)
InChIKeyCVFZRLVJHFLQET-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.42
Rot. Bonds5

About 2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 73385831) has the molecular formula C22H17FN2O3S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID73385831
Molecular FormulaC22H17FN2O3S2
Molecular Weight440.52 g/mol
Exact Mass440.07
IUPAC Name2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1c(C=C2SC(=S)N(CC(=O)O)C2=O)c2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C22H17FN2O3S2/c1-13-16(10-19-21(28)25(12-20(26)27)22(29)30-19)15-7-3-5-9-18(15)24(13)11-14-6-2-4-8-17(14)23/h2-10H,11-12H2,1H3,(H,26,27)
InChIKeyCVFZRLVJHFLQET-UHFFFAOYSA-N
XLogP4.42
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126358636
2-[(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126132016
(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354430
2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 74544478
2-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2844176
ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2266867
2-[(5Z)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126187314
2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126355826
ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4237455
N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126184532
(5Z)-3-[(4-methylphenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126059594
2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 91823935

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 73385831) is 2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1c(C=C2SC(=S)N(CC(=O)O)C2=O)c2ccccc2n1Cc1ccccc1F.
What is the InChIKey of 2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is CVFZRLVJHFLQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S2/c1-13-16(10-19-21(28)25(12-20(26)27)22(29)30-19)15-7-3-5-9-18(15)24(13)11-14-6-2-4-8-17(14)23/h2-10H,11-12H2,1H3,(H,26,27).
What are the key properties of 2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 440.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 73385831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).