5-[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]pentyl acetate

C28H31ClN2O3S2 — CID 89491581

IUPAC5-[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]pentyl acetate
SMILESCC(=O)OCCCCCc1cc(-c2ccc(Cl)cc2)[nH]c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O
InChIInChI=1S/C28H31ClN2O3S2/c1-17(32)34-12-4-2-3-5-20-15-23(19-8-10-22(29)11-9-19)30-24(20)16-26-27(33)31(28(35)36-26)25-14-18-6-7-21(25)13-18/h8-11,15-16,18,21,25,30H,2-7,12-14H2,1H3/b26-16-
InChIKeyVTTNNLVLLYXMMP-QQXSKIMKSA-N
MW543.15 g/mol
LogP7.00
Rot. Bonds9

About 5-[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]pentyl acetate

5-[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]pentyl acetate (PubChem CID 89491581) has the molecular formula C28H31ClN2O3S2 and a molecular weight of 543.15 g/mol. Its IUPAC name is 5-[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]pentyl acetate.

Molecular Properties

Compound Name5-[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]pentyl acetate
PubChem CID89491581
Molecular FormulaC28H31ClN2O3S2
Molecular Weight543.15 g/mol
Exact Mass542.15
IUPAC Name5-[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]pentyl acetate
SMILESCC(=O)OCCCCCc1cc(-c2ccc(Cl)cc2)[nH]c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O
InChIInChI=1S/C28H31ClN2O3S2/c1-17(32)34-12-4-2-3-5-20-15-23(19-8-10-22(29)11-9-19)30-24(20)16-26-27(33)31(28(35)36-26)25-14-18-6-7-21(25)13-18/h8-11,15-16,18,21,25,30H,2-7,12-14H2,1H3/b26-16-
InChIKeyVTTNNLVLLYXMMP-QQXSKIMKSA-N
XLogP7.00
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.15
LogP ≤ 57.00
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 5-[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]pentyl acetate?
The IUPAC name of 5-[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]pentyl acetate (CID 89491581) is 5-[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]pentyl acetate.
What is the SMILES notation for 5-[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]pentyl acetate?
The canonical SMILES for 5-[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]pentyl acetate is CC(=O)OCCCCCc1cc(-c2ccc(Cl)cc2)[nH]c1/C=C1\SC(=S)N(C2CC3CCC2C3)C1=O.
What is the InChIKey of 5-[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]pentyl acetate?
The InChIKey is VTTNNLVLLYXMMP-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H31ClN2O3S2/c1-17(32)34-12-4-2-3-5-20-15-23(19-8-10-22(29)11-9-19)30-24(20)16-26-27(33)31(28(35)36-26)25-14-18-6-7-21(25)13-18/h8-11,15-16,18,21,25,30H,2-7,12-14H2,1H3/b26-16-.
What are the key properties of 5-[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]pentyl acetate?
5-[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]pentyl acetate has a molecular weight of 543.15 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]pentyl acetate is sourced from PubChem (CID 89491581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).