4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid

C33H33N5O6S3 — CID 58642438

About 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid

4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid (PubChem CID 58642438) has the molecular formula C33H33N5O6S3 and a molecular weight of 691.86 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid
• PubChem CID: 58642438
• Molecular Formula: C33H33N5O6S3
• Molecular Weight: 691.86 g/mol
• Exact Mass: 691.16
• IUPAC Name: 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid
• SMILES: O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3cc(-c4ccc5ncnc(NCCO)c5c4)cs3)SC2=S)c(CN2CCOCC2)c1
• InChI: InChI=1S/C33H33N5O6S3/c39-10-6-34-30-26-16-21(2-4-27(26)35-20-36-30)24-15-25(46-19-24)17-29-31(40)38(33(45)47-29)7-1-11-44-28-5-3-22(32(41)42)14-23(28)18-37-8-12-43-13-9-37/h2-5,14-17,19-20,39H,1,6-13,18H2,(H,41,42)(H,34,35,36)/b29-17-
• InChIKey: WPWFZSFLKMSPTG-RHANQZHGSA-N
• XLogP: 4.96
• TPSA: 137.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.86
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid (CID 58642438) is 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid is O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3cc(-c4ccc5ncnc(NCCO)c5c4)cs3)SC2=S)c(CN2CCOCC2)c1.

What is the InChIKey of 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

The InChIKey is WPWFZSFLKMSPTG-RHANQZHGSA-N. The full InChI is InChI=1S/C33H33N5O6S3/c39-10-6-34-30-26-16-21(2-4-27(26)35-20-36-30)24-15-25(46-19-24)17-29-31(40)38(33(45)47-29)7-1-11-44-28-5-3-22(32(41)42)14-23(28)18-37-8-12-43-13-9-37/h2-5,14-17,19-20,39H,1,6-13,18H2,(H,41,42)(H,34,35,36)/b29-17-.

What are the key properties of 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid has a molecular weight of 691.86 g/mol, XLogP of 4.96, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[4-[4-(2-hydroxyethylamino)quinazolin-6-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 58642438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).