2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid

C16H13BrN2O4S2 — CID 2139140

IUPAC2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid
SMILESCC(C)N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S
InChIInChI=1S/C16H13BrN2O4S2/c1-7(2)19-15(23)13(25-16(19)24)12-9-5-8(17)3-4-10(9)18(14(12)22)6-11(20)21/h3-5,7H,6H2,1-2H3,(H,20,21)/b13-12-
InChIKeyMKHPIXNGKPZUCH-SEYXRHQNSA-N
MW441.33 g/mol
LogP2.86
Rot. Bonds3

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

2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid (PubChem CID 2139140) has the molecular formula C16H13BrN2O4S2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid
PubChem CID2139140
Molecular FormulaC16H13BrN2O4S2
Molecular Weight441.33 g/mol
Exact Mass439.95
IUPAC Name2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid
SMILESCC(C)N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S
InChIInChI=1S/C16H13BrN2O4S2/c1-7(2)19-15(23)13(25-16(19)24)12-9-5-8(17)3-4-10(9)18(14(12)22)6-11(20)21/h3-5,7H,6H2,1-2H3,(H,20,21)/b13-12-
InChIKeyMKHPIXNGKPZUCH-SEYXRHQNSA-N
XLogP2.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 52.86
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)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid (CID 2139140) is 2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid is CC(C)N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S.
What is the InChIKey of 2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid?
The InChIKey is MKHPIXNGKPZUCH-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H13BrN2O4S2/c1-7(2)19-15(23)13(25-16(19)24)12-9-5-8(17)3-4-10(9)18(14(12)22)6-11(20)21/h3-5,7H,6H2,1-2H3,(H,20,21)/b13-12-.
What are the key properties of 2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid?
2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid has a molecular weight of 441.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid is sourced from PubChem (CID 2139140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).