2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol

C30H28FNO5S — CID 71103595

IUPAC2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol
SMILESCOc1ccc([C@@H]2[C@H](CC[C@@H](O)c3ccc(F)cc3)S(=O)(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C30H28FNO5S/c1-37-25-15-16-26(28(34)19-25)30-29(18-17-27(33)22-7-11-23(31)12-8-22)38(35,36)32(30)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27,29-30,33-34H,17-18H2,1H3/t27-,29+,30-/m1/s1
InChIKeyDOMMBPJHQKFQBE-CCNCKIRNSA-N
MW533.62 g/mol
LogP5.98
Rot. Bonds8

About 2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol

2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol (PubChem CID 71103595) has the molecular formula C30H28FNO5S and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol
PubChem CID71103595
Molecular FormulaC30H28FNO5S
Molecular Weight533.62 g/mol
Exact Mass533.17
IUPAC Name2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol
SMILESCOc1ccc([C@@H]2[C@H](CC[C@@H](O)c3ccc(F)cc3)S(=O)(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C30H28FNO5S/c1-37-25-15-16-26(28(34)19-25)30-29(18-17-27(33)22-7-11-23(31)12-8-22)38(35,36)32(30)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27,29-30,33-34H,17-18H2,1H3/t27-,29+,30-/m1/s1
InChIKeyDOMMBPJHQKFQBE-CCNCKIRNSA-N
XLogP5.98
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol?
The IUPAC name of 2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol (CID 71103595) is 2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol?
The canonical SMILES for 2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol is COc1ccc([C@@H]2[C@H](CC[C@@H](O)c3ccc(F)cc3)S(=O)(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of 2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol?
The InChIKey is DOMMBPJHQKFQBE-CCNCKIRNSA-N. The full InChI is InChI=1S/C30H28FNO5S/c1-37-25-15-16-26(28(34)19-25)30-29(18-17-27(33)22-7-11-23(31)12-8-22)38(35,36)32(30)24-13-9-21(10-14-24)20-5-3-2-4-6-20/h2-16,19,27,29-30,33-34H,17-18H2,1H3/t27-,29+,30-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol?
2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol has a molecular weight of 533.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-1,1-dioxo-2-(4-phenylphenyl)thiazetidin-3-yl]-5-methoxyphenol is sourced from PubChem (CID 71103595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).