2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide

C30H29N5O2S — CID 19058776

IUPAC2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
SMILESCCN(CC)c1ccc(/C=C2\N=C(SCC(=O)Nc3ccc4cc[nH]c4c3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C30H29N5O2S/c1-3-34(4-2)24-14-10-21(11-15-24)18-27-29(37)35(25-8-6-5-7-9-25)30(33-27)38-20-28(36)32-23-13-12-22-16-17-31-26(22)19-23/h5-19,31H,3-4,20H2,1-2H3,(H,32,36)/b27-18-
InChIKeyPTFQYXDYHCPORG-IMRQLAEWSA-N
MW523.66 g/mol
LogP6.13
Rot. Bonds8

About 2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide

2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide (PubChem CID 19058776) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide.

Molecular Properties

Compound Name2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
PubChem CID19058776
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
SMILESCCN(CC)c1ccc(/C=C2\N=C(SCC(=O)Nc3ccc4cc[nH]c4c3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C30H29N5O2S/c1-3-34(4-2)24-14-10-21(11-15-24)18-27-29(37)35(25-8-6-5-7-9-25)30(33-27)38-20-28(36)32-23-13-12-22-16-17-31-26(22)19-23/h5-19,31H,3-4,20H2,1-2H3,(H,32,36)/b27-18-
InChIKeyPTFQYXDYHCPORG-IMRQLAEWSA-N
XLogP6.13
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1H-indol-6-yl)-2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylacetamide
CID 19058793
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058775
2-[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058774
4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290771
N-[4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]acetamide
CID 3701856
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 12005157
N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetamide
CID 53294917
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-chloro-4-cyanophenyl)acetamide
CID 5121727
2-[4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969781

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide?
The IUPAC name of 2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide (CID 19058776) is 2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide.
What is the SMILES notation for 2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide?
The canonical SMILES for 2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide is CCN(CC)c1ccc(/C=C2\N=C(SCC(=O)Nc3ccc4cc[nH]c4c3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide?
The InChIKey is PTFQYXDYHCPORG-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-3-34(4-2)24-14-10-21(11-15-24)18-27-29(37)35(25-8-6-5-7-9-25)30(33-27)38-20-28(36)32-23-13-12-22-16-17-31-26(22)19-23/h5-19,31H,3-4,20H2,1-2H3,(H,32,36)/b27-18-.
What are the key properties of 2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide?
2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide has a molecular weight of 523.66 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide is sourced from PubChem (CID 19058776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).