(2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C21H18FN3O3S2 — CID 41067584

IUPAC(2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESC[C@@H](C(=O)NCCc1c[nH]c2ccc(F)cc12)N1C(=O)/C(=C\c2ccco2)SC1=S
InChIInChI=1S/C21H18FN3O3S2/c1-12(25-20(27)18(30-21(25)29)10-15-3-2-8-28-15)19(26)23-7-6-13-11-24-17-5-4-14(22)9-16(13)17/h2-5,8-12,24H,6-7H2,1H3,(H,23,26)/b18-10+/t12-/m0/s1
InChIKeyFXPRVNJCUPRQAD-NNLQFVHNSA-N
MW443.53 g/mol
LogP3.85
Rot. Bonds6

About (2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

(2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 41067584) has the molecular formula C21H18FN3O3S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is (2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID41067584
Molecular FormulaC21H18FN3O3S2
Molecular Weight443.53 g/mol
Exact Mass443.08
IUPAC Name(2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESC[C@@H](C(=O)NCCc1c[nH]c2ccc(F)cc12)N1C(=O)/C(=C\c2ccco2)SC1=S
InChIInChI=1S/C21H18FN3O3S2/c1-12(25-20(27)18(30-21(25)29)10-15-3-2-8-28-15)19(26)23-7-6-13-11-24-17-5-4-14(22)9-16(13)17/h2-5,8-12,24H,6-7H2,1H3,(H,23,26)/b18-10+/t12-/m0/s1
InChIKeyFXPRVNJCUPRQAD-NNLQFVHNSA-N
XLogP3.85
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 92946553
N-benzyl-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631904
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 110731470
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
CID 6237886
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4870412
2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 43826320
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4894061
N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4901335
1-[(2R)-1-(dimethylamino)propan-2-yl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]urea
CID 124743065
methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 110731487
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656477
(2R)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylpropanamide
CID 92949631

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of (2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 41067584) is (2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for (2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is C[C@@H](C(=O)NCCc1c[nH]c2ccc(F)cc12)N1C(=O)/C(=C\c2ccco2)SC1=S.
What is the InChIKey of (2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is FXPRVNJCUPRQAD-NNLQFVHNSA-N. The full InChI is InChI=1S/C21H18FN3O3S2/c1-12(25-20(27)18(30-21(25)29)10-15-3-2-8-28-15)19(26)23-7-6-13-11-24-17-5-4-14(22)9-16(13)17/h2-5,8-12,24H,6-7H2,1H3,(H,23,26)/b18-10+/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
(2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 443.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 41067584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).