2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

C43H40N4O7S3 — CID 155010638

IUPAC2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C2\SC(=O)N(CCCCc3ccc(C4CCCC(CCCN5C(=O)/C(=C6\SC(=S)NC6=O)c6ccccc65)C4)cc3)C2=O)c2ccccc21
InChIInChI=1S/C43H40N4O7S3/c48-33(49)24-47-32-16-4-2-14-30(32)35(40(47)52)37-41(53)46(43(54)57-37)21-6-5-9-25-17-19-27(20-18-25)28-12-7-10-26(23-28)11-8-22-45-31-15-3-1-13-29(31)34(39(45)51)36-38(50)44-42(55)56-36/h1-4,13-20,26,28H,5-12,21-24H2,(H,48,49)(H,44,50,55)/b36-34-,37-35-
InChIKeyHXJWGAPMSMSMMK-IRBDSUPESA-N
MW821.01 g/mol
LogP7.51
Rot. Bonds12

About 2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid

2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (PubChem CID 155010638) has the molecular formula C43H40N4O7S3 and a molecular weight of 821.01 g/mol. Its IUPAC name is 2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
PubChem CID155010638
Molecular FormulaC43H40N4O7S3
Molecular Weight821.01 g/mol
Exact Mass820.21
IUPAC Name2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C2\SC(=O)N(CCCCc3ccc(C4CCCC(CCCN5C(=O)/C(=C6\SC(=S)NC6=O)c6ccccc65)C4)cc3)C2=O)c2ccccc21
InChIInChI=1S/C43H40N4O7S3/c48-33(49)24-47-32-16-4-2-14-30(32)35(40(47)52)37-41(53)46(43(54)57-37)21-6-5-9-25-17-19-27(20-18-25)28-12-7-10-26(23-28)11-8-22-45-31-15-3-1-13-29(31)34(39(45)51)36-38(50)44-42(55)56-36/h1-4,13-20,26,28H,5-12,21-24H2,(H,48,49)(H,44,50,55)/b36-34-,37-35-
InChIKeyHXJWGAPMSMSMMK-IRBDSUPESA-N
XLogP7.51
TPSA144.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.01
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid (CID 155010638) is 2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is O=C(O)CN1C(=O)/C(=C2\SC(=O)N(CCCCc3ccc(C4CCCC(CCCN5C(=O)/C(=C6\SC(=S)NC6=O)c6ccccc65)C4)cc3)C2=O)c2ccccc21.
What is the InChIKey of 2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
The InChIKey is HXJWGAPMSMSMMK-IRBDSUPESA-N. The full InChI is InChI=1S/C43H40N4O7S3/c48-33(49)24-47-32-16-4-2-14-30(32)35(40(47)52)37-41(53)46(43(54)57-37)21-6-5-9-25-17-19-27(20-18-25)28-12-7-10-26(23-28)11-8-22-45-31-15-3-1-13-29(31)34(39(45)51)36-38(50)44-42(55)56-36/h1-4,13-20,26,28H,5-12,21-24H2,(H,48,49)(H,44,50,55)/b36-34-,37-35-.
What are the key properties of 2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid?
2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid has a molecular weight of 821.01 g/mol, XLogP of 7.51, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[2,4-dioxo-3-[4-[4-[3-[3-[(3Z)-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]propyl]cyclohexyl]phenyl]butyl]-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetic acid is sourced from PubChem (CID 155010638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).