(2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

C24H20N4OS2 — CID 124550121

IUPAC(2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)[C@H]1c1nnc(CC)s1
InChIInChI=1S/C24H20N4OS2/c1-2-20-26-27-24(31-20)21-22(29)19(30-23(21)25)12-16-14-28(13-15-8-4-3-5-9-15)18-11-7-6-10-17(16)18/h3-12,14,21,25H,2,13H2,1H3/b19-12-,25-23-/t21-/m1/s1
InChIKeyITBAVBBDPGOBRV-ZDGXOCOQSA-N
MW444.59 g/mol
LogP5.52
Rot. Bonds5

About (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

(2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (PubChem CID 124550121) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.

Molecular Properties

Compound Name(2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
PubChem CID124550121
Molecular FormulaC24H20N4OS2
Molecular Weight444.59 g/mol
Exact Mass444.11
IUPAC Name(2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)[C@H]1c1nnc(CC)s1
InChIInChI=1S/C24H20N4OS2/c1-2-20-26-27-24(31-20)21-22(29)19(30-23(21)25)12-16-14-28(13-15-8-4-3-5-9-15)18-11-7-6-10-17(16)18/h3-12,14,21,25H,2,13H2,1H3/b19-12-,25-23-/t21-/m1/s1
InChIKeyITBAVBBDPGOBRV-ZDGXOCOQSA-N
XLogP5.52
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 3952949
(2Z,4S)-2-[(2-chlorophenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576943
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124576999
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]thiolan-3-one
CID 124577335
(2Z,4S)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124577964
(2Z,4S)-2-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124577923
(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126340074
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one
CID 124577759
2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124576450
2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576426
(2Z,4S)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343112
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The IUPAC name of (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (CID 124550121) is (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.
What is the SMILES notation for (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The canonical SMILES for (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is [H]/N=C1\S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)[C@H]1c1nnc(CC)s1.
What is the InChIKey of (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The InChIKey is ITBAVBBDPGOBRV-ZDGXOCOQSA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-2-20-26-27-24(31-20)21-22(29)19(30-23(21)25)12-16-14-28(13-15-8-4-3-5-9-15)18-11-7-6-10-17(16)18/h3-12,14,21,25H,2,13H2,1H3/b19-12-,25-23-/t21-/m1/s1.
What are the key properties of (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
(2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one has a molecular weight of 444.59 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is sourced from PubChem (CID 124550121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).