2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C29H20BrCl2N3O5S2 — CID 4696667

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc(Br)c1O
InChIInChI=1S/C29H20BrCl2N3O5S2/c1-40-22-12-17(11-19(30)25(22)37)24-23(21(36)10-7-15-5-3-2-4-6-15)26(38)27(39)35(24)28-33-34-29(42-28)41-14-16-8-9-18(31)13-20(16)32/h2-13,24,37-38H,14H2,1H3
InChIKeyBYIVGGIQZWPDOB-UHFFFAOYSA-N
MW705.44 g/mol
LogP7.80
Rot. Bonds9

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696667) has the molecular formula C29H20BrCl2N3O5S2 and a molecular weight of 705.44 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4696667
Molecular FormulaC29H20BrCl2N3O5S2
Molecular Weight705.44 g/mol
Exact Mass702.94
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc(Br)c1O
InChIInChI=1S/C29H20BrCl2N3O5S2/c1-40-22-12-17(11-19(30)25(22)37)24-23(21(36)10-7-15-5-3-2-4-6-15)26(38)27(39)35(24)28-33-34-29(42-28)41-14-16-8-9-18(31)13-20(16)32/h2-13,24,37-38H,14H2,1H3
InChIKeyBYIVGGIQZWPDOB-UHFFFAOYSA-N
XLogP7.80
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.44
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189403
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696413
2-(3,4-dichlorophenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189389
2-(4-butoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696660
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
1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696666
1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189428
1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 6189406
1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 4696661
1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189251
2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189257
4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4696403

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696667) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is BYIVGGIQZWPDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20BrCl2N3O5S2/c1-40-22-12-17(11-19(30)25(22)37)24-23(21(36)10-7-15-5-3-2-4-6-15)26(38)27(39)35(24)28-33-34-29(42-28)41-14-16-8-9-18(31)13-20(16)32/h2-13,24,37-38H,14H2,1H3.
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 705.44 g/mol, XLogP of 7.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).