(3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C19H20ClNO4S — CID 155810771

IUPAC(3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1cc(N2C(=O)[C@H](Cl)C2c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C19H20ClNO4S/c1-23-14-9-12(10-15(24-2)18(14)25-3)21-17(16(20)19(21)22)11-5-7-13(26-4)8-6-11/h5-10,16-17H,1-4H3/t16-,17?/m1/s1
InChIKeyKTBCTQSJQQXDMB-TZHYSIJRSA-N
MW393.89 g/mol
LogP4.13
Rot. Bonds6

About (3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

(3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 155810771) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is (3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID155810771
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name(3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1cc(N2C(=O)[C@H](Cl)C2c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C19H20ClNO4S/c1-23-14-9-12(10-15(24-2)18(14)25-3)21-17(16(20)19(21)22)11-5-7-13(26-4)8-6-11/h5-10,16-17H,1-4H3/t16-,17?/m1/s1
InChIKeyKTBCTQSJQQXDMB-TZHYSIJRSA-N
XLogP4.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 155810771) is (3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is COc1cc(N2C(=O)[C@H](Cl)C2c2ccc(SC)cc2)cc(OC)c1OC.
What is the InChIKey of (3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is KTBCTQSJQQXDMB-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-23-14-9-12(10-15(24-2)18(14)25-3)21-17(16(20)19(21)22)11-5-7-13(26-4)8-6-11/h5-10,16-17H,1-4H3/t16-,17?/m1/s1.
What are the key properties of (3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 393.89 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 155810771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).