(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

C23H24N4OS2 — CID 124577923

IUPAC(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
SMILES[H]/N=C1\S/C(=C\c2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C23H24N4OS2/c1-6-19-25-26-23(30-19)20-21(28)18(29-22(20)24)11-16-10-13(3)27(15(16)5)17-9-7-8-12(2)14(17)4/h7-11,20,24H,6H2,1-5H3/b18-11-,24-22-/t20-/m0/s1
InChIKeyFQQPVXOSDRGSML-VZAJOLQZSA-N
MW436.61 g/mol
LogP5.54
Rot. Bonds4

About (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

(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 (PubChem CID 124577923) has the molecular formula C23H24N4OS2 and a molecular weight of 436.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124577923
Molecular FormulaC23H24N4OS2
Molecular Weight436.61 g/mol
Exact Mass436.14
IUPAC Name(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
SMILES[H]/N=C1\S/C(=C\c2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C23H24N4OS2/c1-6-19-25-26-23(30-19)20-21(28)18(29-22(20)24)11-16-10-13(3)27(15(16)5)17-9-7-8-12(2)14(17)4/h7-11,20,24H,6H2,1-5H3/b18-11-,24-22-/t20-/m0/s1
InChIKeyFQQPVXOSDRGSML-VZAJOLQZSA-N
XLogP5.54
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 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

(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
2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4274376
(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
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4235148
(2Z,4S)-2-[(2-chlorophenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576943
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-hydroxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124549420
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124576999
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126343092
(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
(2Z,4R)-2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124580993
2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4529058
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1\S/C(=C\c2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)[C@@H]1c1nnc(CC)s1.
What is the InChIKey of (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?
The InChIKey is FQQPVXOSDRGSML-VZAJOLQZSA-N. The full InChI is InChI=1S/C23H24N4OS2/c1-6-19-25-26-23(30-19)20-21(28)18(29-22(20)24)11-16-10-13(3)27(15(16)5)17-9-7-8-12(2)14(17)4/h7-11,20,24H,6H2,1-5H3/b18-11-,24-22-/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.61 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124577923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).