N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

C22H19N3O2S2 — CID 4762916

IUPACN-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCN1C(=O)C(=Cc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)SC1=S
InChIInChI=1S/C22H19N3O2S2/c1-25-21(27)19(29-22(25)28)12-14-6-8-15(9-7-14)20(26)23-11-10-16-13-24-18-5-3-2-4-17(16)18/h2-9,12-13,24H,10-11H2,1H3,(H,23,26)
InChIKeySJIWQEBUXPRVAC-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.97
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 4762916) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID4762916
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCN1C(=O)C(=Cc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)SC1=S
InChIInChI=1S/C22H19N3O2S2/c1-25-21(27)19(29-22(25)28)12-14-6-8-15(9-7-14)20(26)23-11-10-16-13-24-18-5-3-2-4-17(16)18/h2-9,12-13,24H,10-11H2,1H3,(H,23,26)
InChIKeySJIWQEBUXPRVAC-UHFFFAOYSA-N
XLogP3.97
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6226710
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
11-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]undecanoic acid
CID 6207216
4-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]butanoic acid
CID 6388385
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 6227410
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 177380589
N-[3-(diethylamino)propyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762815
N-[2-(1H-indol-3-yl)ethyl]-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6227029
N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-[(2-oxo-1H-quinolin-4-yl)methyl]benzamide
CID 4969904
N-[2-(1H-indol-3-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4972045
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24663733
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043503

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 4762916) is N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is CN1C(=O)C(=Cc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)SC1=S.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is SJIWQEBUXPRVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-25-21(27)19(29-22(25)28)12-14-6-8-15(9-7-14)20(26)23-11-10-16-13-24-18-5-3-2-4-17(16)18/h2-9,12-13,24H,10-11H2,1H3,(H,23,26).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 421.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 4762916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).