3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate

C26H27ClN2O3S2 — CID 89491483

IUPAC3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate
SMILESCC(=O)OCCCc1cc(-c2ccc(Cl)cc2)[nH]c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O
InChIInChI=1S/C26H27ClN2O3S2/c1-15(30)32-10-2-3-18-13-21(17-6-8-20(27)9-7-17)28-22(18)14-24-25(31)29(26(33)34-24)23-12-16-4-5-19(23)11-16/h6-9,13-14,16,19,23,28H,2-5,10-12H2,1H3/b24-14-
InChIKeyIOFHCAJBFMGSSK-OYKKKHCWSA-N
MW515.10 g/mol
LogP6.22
Rot. Bonds7

About 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate

3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate (PubChem CID 89491483) has the molecular formula C26H27ClN2O3S2 and a molecular weight of 515.10 g/mol. Its IUPAC name is 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate.

Molecular Properties

Compound Name3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate
PubChem CID89491483
Molecular FormulaC26H27ClN2O3S2
Molecular Weight515.10 g/mol
Exact Mass514.12
IUPAC Name3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate
SMILESCC(=O)OCCCc1cc(-c2ccc(Cl)cc2)[nH]c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O
InChIInChI=1S/C26H27ClN2O3S2/c1-15(30)32-10-2-3-18-13-21(17-6-8-20(27)9-7-17)28-22(18)14-24-25(31)29(26(33)34-24)23-12-16-4-5-19(23)11-16/h6-9,13-14,16,19,23,28H,2-5,10-12H2,1H3/b24-14-
InChIKeyIOFHCAJBFMGSSK-OYKKKHCWSA-N
XLogP6.22
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate?
The IUPAC name of 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate (CID 89491483) is 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate.
What is the SMILES notation for 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate?
The canonical SMILES for 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate is CC(=O)OCCCc1cc(-c2ccc(Cl)cc2)[nH]c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O.
What is the InChIKey of 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate?
The InChIKey is IOFHCAJBFMGSSK-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H27ClN2O3S2/c1-15(30)32-10-2-3-18-13-21(17-6-8-20(27)9-7-17)28-22(18)14-24-25(31)29(26(33)34-24)23-12-16-4-5-19(23)11-16/h6-9,13-14,16,19,23,28H,2-5,10-12H2,1H3/b24-14-.
What are the key properties of 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate?
3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate has a molecular weight of 515.10 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)-1H-pyrrol-3-yl]propyl acetate is sourced from PubChem (CID 89491483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).