2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

C25H25ClN4O3S — CID 44714211

IUPAC2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2C)c2ccccc21
InChIInChI=1S/C25H25ClN4O3S/c1-28-22(24(32)30(25(28)34)19-10-8-18(26)9-11-19)14-17-15-29(21-7-4-3-6-20(17)21)16-23(31)27-12-5-13-33-2/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3,(H,27,31)/b22-14-
InChIKeyHBCNZYAEAOSHQK-HMAPJEAMSA-N
MW497.02 g/mol
LogP4.05
Rot. Bonds8

About 2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide

2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 44714211) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is 2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID44714211
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC Name2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2C)c2ccccc21
InChIInChI=1S/C25H25ClN4O3S/c1-28-22(24(32)30(25(28)34)19-10-8-18(26)9-11-19)14-17-15-29(21-7-4-3-6-20(17)21)16-23(31)27-12-5-13-33-2/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3,(H,27,31)/b22-14-
InChIKeyHBCNZYAEAOSHQK-HMAPJEAMSA-N
XLogP4.05
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(5Z)-3-(4-chlorophenyl)-1-methyl-5-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126139388
5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 978599
2-[3-[(Z)-[1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 44714154
(5Z)-3-(4-chlorophenyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126140922
2-[3-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 21370038
2-[3-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126129329
2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126201058
2-[5-bromo-3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 126143357
2-[3-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126155476
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-7-ethylindol-1-yl]-N-(2-methoxyethyl)acetamide
CID 44714495
2-[3-[(Z)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 44714175

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide (CID 44714211) is 2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2C)c2ccccc21.
What is the InChIKey of 2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is HBCNZYAEAOSHQK-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-28-22(24(32)30(25(28)34)19-10-8-18(26)9-11-19)14-17-15-29(21-7-4-3-6-20(17)21)16-23(31)27-12-5-13-33-2/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3,(H,27,31)/b22-14-.
What are the key properties of 2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide?
2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 497.02 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 44714211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).