4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid

C30H28F2N4O6S3 — CID 58644014

About 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid

4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 58644014) has the molecular formula C30H28F2N4O6S3 and a molecular weight of 674.77 g/mol. Its IUPAC name is 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 58644014
• Molecular Formula: C30H28F2N4O6S3
• Molecular Weight: 674.77 g/mol
• Exact Mass: 674.11
• IUPAC Name: 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)[C@@H](CN2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)NCCN2CCOCC2)cc1O
• InChI: InChI=1S/C30H28F2N4O6S3/c31-22-4-1-17(12-23(22)32)18-11-20(44-16-18)14-26-28(39)36(30(43)45-26)15-24(33-5-6-35-7-9-42-10-8-35)27(38)34-19-2-3-21(29(40)41)25(37)13-19/h1-4,11-14,16,24,33,37H,5-10,15H2,(H,34,38)(H,40,41)/b26-14-/t24-/m1/s1
• InChIKey: BKMPKXUACAFEHA-CAZGRJGDSA-N
• XLogP: 4.23
• TPSA: 131.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.77
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid (CID 58644014) is 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(NC(=O)[C@@H](CN2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)NCCN2CCOCC2)cc1O.

What is the InChIKey of 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is BKMPKXUACAFEHA-CAZGRJGDSA-N. The full InChI is InChI=1S/C30H28F2N4O6S3/c31-22-4-1-17(12-23(22)32)18-11-20(44-16-18)14-26-28(39)36(30(43)45-26)15-24(33-5-6-35-7-9-42-10-8-35)27(38)34-19-2-3-21(29(40)41)25(37)13-19/h1-4,11-14,16,24,33,37H,5-10,15H2,(H,34,38)(H,40,41)/b26-14-/t24-/m1/s1.

What are the key properties of 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid?

4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 674.77 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-morpholin-4-ylethylamino)propanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 58644014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).