N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C24H23N3O4S2 — CID 126154647

IUPACN-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)NCc1ccco1
InChIInChI=1S/C24H23N3O4S2/c28-22(25-12-17-5-3-9-30-17)15-26-13-16(19-7-1-2-8-20(19)26)11-21-23(29)27(24(32)33-21)14-18-6-4-10-31-18/h1-3,5,7-9,11,13,18H,4,6,10,12,14-15H2,(H,25,28)/b21-11-/t18-/m0/s1
InChIKeyPLUFWJNWGLLBIV-DUQUIBLKSA-N
MW481.60 g/mol
LogP3.93
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126154647) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
PubChem CID126154647
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC NameN-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
SMILESO=C(Cn1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)NCc1ccco1
InChIInChI=1S/C24H23N3O4S2/c28-22(25-12-17-5-3-9-30-17)15-26-13-16(19-7-1-2-8-20(19)26)11-21-23(29)27(24(32)33-21)14-18-6-4-10-31-18/h1-3,5,7-9,11,13,18H,4,6,10,12,14-15H2,(H,25,28)/b21-11-/t18-/m0/s1
InChIKeyPLUFWJNWGLLBIV-DUQUIBLKSA-N
XLogP3.93
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(2R)-oxolan-2-yl]methyl]-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126137201
2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 27522477
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126145920
2-[3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126132204
N-(furan-2-ylmethyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 1321903
2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126148931
2-[3-[[1-(furan-2-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2939717
2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3143624
N-(furan-2-ylmethyl)-2-[3-[(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 1417203
2-[5-bromo-3-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126144343
ethyl 2-[3-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetate
CID 126143601
2-[3-[(Z)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126132110

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126154647) is N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is O=C(Cn1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
The InChIKey is PLUFWJNWGLLBIV-DUQUIBLKSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c28-22(25-12-17-5-3-9-30-17)15-26-13-16(19-7-1-2-8-20(19)26)11-21-23(29)27(24(32)33-21)14-18-6-4-10-31-18/h1-3,5,7-9,11,13,18H,4,6,10,12,14-15H2,(H,25,28)/b21-11-/t18-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?
N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 481.60 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126154647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).