2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide

C23H29N3O4S — CID 126131391

IUPAC2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)NCCCOC)c12
InChIInChI=1S/C23H29N3O4S/c1-5-16-8-6-9-18-17(12-19-22(28)26(15(2)3)23(29)31-19)13-25(21(16)18)14-20(27)24-10-7-11-30-4/h6,8-9,12-13,15H,5,7,10-11,14H2,1-4H3,(H,24,27)/b19-12-
InChIKeyIZBPODRODLOEJS-UNOMPAQXSA-N
MW443.57 g/mol
LogP3.80
Rot. Bonds9

About 2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide

2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 126131391) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID126131391
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)NCCCOC)c12
InChIInChI=1S/C23H29N3O4S/c1-5-16-8-6-9-18-17(12-19-22(28)26(15(2)3)23(29)31-19)13-25(21(16)18)14-20(27)24-10-7-11-30-4/h6,8-9,12-13,15H,5,7,10-11,14H2,1-4H3,(H,24,27)/b19-12-
InChIKeyIZBPODRODLOEJS-UNOMPAQXSA-N
XLogP3.80
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[7-ethyl-3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126148167
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126151716
2-[3-[(Z)-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126141547
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126134649
2-[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126141157
2-[7-ethyl-3-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126136749
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714495
2-[7-ethyl-3-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714198
2-[7-ethyl-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 3155645
2-[7-ethyl-3-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714469
2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126136713
2-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 126132412

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide (CID 126131391) is 2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide is CCc1cccc2c(/C=C3\SC(=O)N(C(C)C)C3=O)cn(CC(=O)NCCCOC)c12.
What is the InChIKey of 2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is IZBPODRODLOEJS-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-5-16-8-6-9-18-17(12-19-22(28)26(15(2)3)23(29)31-19)13-25(21(16)18)14-20(27)24-10-7-11-30-4/h6,8-9,12-13,15H,5,7,10-11,14H2,1-4H3,(H,24,27)/b19-12-.
What are the key properties of 2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide?
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 443.57 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-7-ethylindol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126131391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).