2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

C19H11BrN2O4S2 — CID 1231409

IUPAC2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21
InChIInChI=1S/C19H11BrN2O4S2/c20-10-5-7-11(8-6-10)22-18(26)16(28-19(22)27)15-12-3-1-2-4-13(12)21(17(15)25)9-14(23)24/h1-8H,9H2,(H,23,24)/b16-15-
InChIKeyFECOXZWWSSYGKH-NXVVXOECSA-N
MW475.35 g/mol
LogP3.66
Rot. Bonds3

About 2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (PubChem CID 1231409) has the molecular formula C19H11BrN2O4S2 and a molecular weight of 475.35 g/mol. Its IUPAC name is 2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
PubChem CID1231409
Molecular FormulaC19H11BrN2O4S2
Molecular Weight475.35 g/mol
Exact Mass473.93
IUPAC Name2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21
InChIInChI=1S/C19H11BrN2O4S2/c20-10-5-7-11(8-6-10)22-18(26)16(28-19(22)27)15-12-3-1-2-4-13(12)21(17(15)25)9-14(23)24/h1-8H,9H2,(H,23,24)/b16-15-
InChIKeyFECOXZWWSSYGKH-NXVVXOECSA-N
XLogP3.66
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (CID 1231409) is 2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is O=C(O)CN1C(=O)/C(=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21.
What is the InChIKey of 2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The InChIKey is FECOXZWWSSYGKH-NXVVXOECSA-N. The full InChI is InChI=1S/C19H11BrN2O4S2/c20-10-5-7-11(8-6-10)22-18(26)16(28-19(22)27)15-12-3-1-2-4-13(12)21(17(15)25)9-14(23)24/h1-8H,9H2,(H,23,24)/b16-15-.
What are the key properties of 2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid has a molecular weight of 475.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is sourced from PubChem (CID 1231409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).