2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

C18H15BrN2O5S2 — CID 6199635

IUPAC2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCC(=O)N1C(=O)/C(=C2\SC(=S)N(C(C(=O)O)C(C)C)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C18H15BrN2O5S2/c1-7(2)13(17(25)26)21-16(24)14(28-18(21)27)12-10-6-9(19)4-5-11(10)20(8(3)22)15(12)23/h4-7,13H,1-3H3,(H,25,26)/b14-12-
InChIKeyKOAJGTMPRSPOJA-OWBHPGMISA-N
MW483.37 g/mol
LogP3.02
Rot. Bonds3

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

2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (PubChem CID 6199635) has the molecular formula C18H15BrN2O5S2 and a molecular weight of 483.37 g/mol. Its IUPAC name is 2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
PubChem CID6199635
Molecular FormulaC18H15BrN2O5S2
Molecular Weight483.37 g/mol
Exact Mass481.96
IUPAC Name2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
SMILESCC(=O)N1C(=O)/C(=C2\SC(=S)N(C(C(=O)O)C(C)C)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C18H15BrN2O5S2/c1-7(2)13(17(25)26)21-16(24)14(28-18(21)27)12-10-6-9(19)4-5-11(10)20(8(3)22)15(12)23/h4-7,13H,1-3H3,(H,25,26)/b14-12-
InChIKeyKOAJGTMPRSPOJA-OWBHPGMISA-N
XLogP3.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid (CID 6199635) is 2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is CC(=O)N1C(=O)/C(=C2\SC(=S)N(C(C(=O)O)C(C)C)C2=O)c2cc(Br)ccc21.
What is the InChIKey of 2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
The InChIKey is KOAJGTMPRSPOJA-OWBHPGMISA-N. The full InChI is InChI=1S/C18H15BrN2O5S2/c1-7(2)13(17(25)26)21-16(24)14(28-18(21)27)12-10-6-9(19)4-5-11(10)20(8(3)22)15(12)23/h4-7,13H,1-3H3,(H,25,26)/b14-12-.
What are the key properties of 2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid?
2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid has a molecular weight of 483.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-(1-acetyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 6199635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).