methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate

C30H21Cl2N3O5S2 — CID 4696670

About methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate

methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate (PubChem CID 4696670) has the molecular formula C30H21Cl2N3O5S2 and a molecular weight of 638.55 g/mol. Its IUPAC name is methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate
• PubChem CID: 4696670
• Molecular Formula: C30H21Cl2N3O5S2
• Molecular Weight: 638.55 g/mol
• Exact Mass: 637.03
• IUPAC Name: methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C30H21Cl2N3O5S2/c1-40-28(39)19-10-8-18(9-11-19)25-24(23(36)14-7-17-5-3-2-4-6-17)26(37)27(38)35(25)29-33-34-30(42-29)41-16-20-12-13-21(31)15-22(20)32/h2-15,25,37H,16H2,1H3
• InChIKey: RTKQQWIQSAFZEQ-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 109.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate?

The IUPAC name of methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate (CID 4696670) is methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate.

What is the SMILES notation for methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate?

The canonical SMILES for methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1.

What is the InChIKey of methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate?

The InChIKey is RTKQQWIQSAFZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N3O5S2/c1-40-28(39)19-10-8-18(9-11-19)25-24(23(36)14-7-17-5-3-2-4-6-17)26(37)27(38)35(25)29-33-34-30(42-29)41-16-20-12-13-21(31)15-22(20)32/h2-15,25,37H,16H2,1H3.

What are the key properties of methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate?

methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate has a molecular weight of 638.55 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 4696670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).