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

C25H23N3O4S2 — CID 2139458

IUPACN-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)NCc1ccccc1
InChIInChI=1S/C25H23N3O4S2/c29-20(26-13-16-7-2-1-3-8-16)15-27-19-11-5-4-10-18(19)21(23(27)30)22-24(31)28(25(33)34-22)14-17-9-6-12-32-17/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,26,29)/b22-21-/t17-/m0/s1
InChIKeyYXEFJKKVEHSUTN-NFFVOIMASA-N
MW493.61 g/mol
LogP3.10
Rot. Bonds6

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

N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide (PubChem CID 2139458) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
PubChem CID2139458
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC NameN-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)NCc1ccccc1
InChIInChI=1S/C25H23N3O4S2/c29-20(26-13-16-7-2-1-3-8-16)15-27-19-11-5-4-10-18(19)21(23(27)30)22-24(31)28(25(33)34-22)14-17-9-6-12-32-17/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,26,29)/b22-21-/t17-/m0/s1
InChIKeyYXEFJKKVEHSUTN-NFFVOIMASA-N
XLogP3.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
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

(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 32884847
N-(4-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 3367659
N-(3-chlorophenyl)-2-[2-oxo-3-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
CID 3692346
2-[(3E)-3-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
CID 23917741
2-[3-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(2-phenylethyl)acetamide
CID 3813432
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27301509
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
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
3-[5-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3751886
11-[5-[1-[2-(2-methylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 3757537
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
3-[(5E)-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2060779

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide (CID 2139458) is N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide is O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?
The InChIKey is YXEFJKKVEHSUTN-NFFVOIMASA-N. The full InChI is InChI=1S/C25H23N3O4S2/c29-20(26-13-16-7-2-1-3-8-16)15-27-19-11-5-4-10-18(19)21(23(27)30)22-24(31)28(25(33)34-22)14-17-9-6-12-32-17/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,26,29)/b22-21-/t17-/m0/s1.
What are the key properties of N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?
N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide has a molecular weight of 493.61 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3Z)-2-oxo-3-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide is sourced from PubChem (CID 2139458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).