(2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

C24H21Br2N3O3S2 — CID 126343823

About (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

(2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (PubChem CID 126343823) has the molecular formula C24H21Br2N3O3S2 and a molecular weight of 623.39 g/mol. Its IUPAC name is (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.

Molecular Properties

• Compound Name: (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
• PubChem CID: 126343823
• Molecular Formula: C24H21Br2N3O3S2
• Molecular Weight: 623.39 g/mol
• Exact Mass: 620.94
• IUPAC Name: (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
• SMILES: [H]/N=C1\S/C(=C\c2cc(Br)c(OCc3ccc(Br)cc3)c(OCC)c2)C(=O)[C@@H]1c1nnc(CC)s1
• InChI: InChI=1S/C24H21Br2N3O3S2/c1-3-19-28-29-24(34-19)20-21(30)18(33-23(20)27)11-14-9-16(26)22(17(10-14)31-4-2)32-12-13-5-7-15(25)8-6-13/h5-11,20,27H,3-4,12H2,1-2H3/b18-11-,27-23-/t20-/m0/s1
• InChIKey: XZOCWLCOLMSPKM-JGBGXQMBSA-N
• XLogP: 7.02
• TPSA: 85.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.39
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

The IUPAC name of (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (CID 126343823) is (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.

What is the SMILES notation for (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

The canonical SMILES for (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is [H]/N=C1\S/C(=C\c2cc(Br)c(OCc3ccc(Br)cc3)c(OCC)c2)C(=O)[C@@H]1c1nnc(CC)s1.

What is the InChIKey of (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

The InChIKey is XZOCWLCOLMSPKM-JGBGXQMBSA-N. The full InChI is InChI=1S/C24H21Br2N3O3S2/c1-3-19-28-29-24(34-19)20-21(30)18(33-23(20)27)11-14-9-16(26)22(17(10-14)31-4-2)32-12-13-5-7-15(25)8-6-13/h5-11,20,27H,3-4,12H2,1-2H3/b18-11-,27-23-/t20-/m0/s1.

What are the key properties of (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?

(2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one has a molecular weight of 623.39 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is sourced from PubChem (CID 126343823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).