3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate

C37H34ClNO8S2 — CID 123561160

IUPAC3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2oc(=O)c(CCC(=O)OCCCc3cc(-c4ccc(Cl)cc4)oc3C=C3SC(=S)N(C4CC5CCC4C5)C3=O)c(O)c2c1
InChIInChI=1S/C37H34ClNO8S2/c1-44-25-10-12-29-27(18-25)34(41)26(36(43)47-29)11-13-33(40)45-14-2-3-23-17-30(21-6-8-24(38)9-7-21)46-31(23)19-32-35(42)39(37(48)49-32)28-16-20-4-5-22(28)15-20/h6-10,12,17-20,22,28,41H,2-5,11,13-16H2,1H3
InChIKeyBBRKTJYMUKHSIH-UHFFFAOYSA-N
MW720.27 g/mol
LogP7.92
Rot. Bonds11

About 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate

3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate (PubChem CID 123561160) has the molecular formula C37H34ClNO8S2 and a molecular weight of 720.27 g/mol. Its IUPAC name is 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Name3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate
PubChem CID123561160
Molecular FormulaC37H34ClNO8S2
Molecular Weight720.27 g/mol
Exact Mass719.14
IUPAC Name3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate
SMILESCOc1ccc2oc(=O)c(CCC(=O)OCCCc3cc(-c4ccc(Cl)cc4)oc3C=C3SC(=S)N(C4CC5CCC4C5)C3=O)c(O)c2c1
InChIInChI=1S/C37H34ClNO8S2/c1-44-25-10-12-29-27(18-25)34(41)26(36(43)47-29)11-13-33(40)45-14-2-3-23-17-30(21-6-8-24(38)9-7-21)46-31(23)19-32-35(42)39(37(48)49-32)28-16-20-4-5-22(28)15-20/h6-10,12,17-20,22,28,41H,2-5,11,13-16H2,1H3
InChIKeyBBRKTJYMUKHSIH-UHFFFAOYSA-N
XLogP7.92
TPSA119.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.27
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate?
The IUPAC name of 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate (CID 123561160) is 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate?
The canonical SMILES for 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate is COc1ccc2oc(=O)c(CCC(=O)OCCCc3cc(-c4ccc(Cl)cc4)oc3C=C3SC(=S)N(C4CC5CCC4C5)C3=O)c(O)c2c1.
What is the InChIKey of 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate?
The InChIKey is BBRKTJYMUKHSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClNO8S2/c1-44-25-10-12-29-27(18-25)34(41)26(36(43)47-29)11-13-33(40)45-14-2-3-23-17-30(21-6-8-24(38)9-7-21)46-31(23)19-32-35(42)39(37(48)49-32)28-16-20-4-5-22(28)15-20/h6-10,12,17-20,22,28,41H,2-5,11,13-16H2,1H3.
What are the key properties of 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate?
3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate has a molecular weight of 720.27 g/mol, XLogP of 7.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(4-chlorophenyl)furan-3-yl]propyl 3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 123561160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).