N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C25H25N3O4S2 — CID 46924288

IUPACN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1
InChIInChI=1S/C25H25N3O4S2/c1-31-18-5-3-16(4-6-18)13-22-24(30)28(25(33)34-22)12-10-23(29)26-11-9-17-15-27-21-8-7-19(32-2)14-20(17)21/h3-8,13-15,27H,9-12H2,1-2H3,(H,26,29)/b22-13+
InChIKeyMXDVBLFSTRDTLP-LPYMAVHISA-N
MW495.63 g/mol
LogP4.14
Rot. Bonds9

About N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 46924288) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID46924288
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1
InChIInChI=1S/C25H25N3O4S2/c1-31-18-5-3-16(4-6-18)13-22-24(30)28(25(33)34-22)12-10-23(29)26-11-9-17-15-27-21-8-7-19(32-2)14-20(17)21/h3-8,13-15,27H,9-12H2,1-2H3,(H,26,29)/b22-13+
InChIKeyMXDVBLFSTRDTLP-LPYMAVHISA-N
XLogP4.14
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4969818
N-[2-(1H-indol-3-yl)ethyl]-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6227029
2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 4763098
2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 7657528
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
6-[6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]hexanoic acid
CID 16631110
N-[2-(1H-indol-3-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4972045
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 71754627
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 6227410
N-benzyl-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630618
(2S)-2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 7657534
N-(4-methoxyphenyl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1360433

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 46924288) is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1.
What is the InChIKey of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is MXDVBLFSTRDTLP-LPYMAVHISA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-31-18-5-3-16(4-6-18)13-22-24(30)28(25(33)34-22)12-10-23(29)26-11-9-17-15-27-21-8-7-19(32-2)14-20(17)21/h3-8,13-15,27H,9-12H2,1-2H3,(H,26,29)/b22-13+.
What are the key properties of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 495.63 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 46924288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).