(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid

C16H18ClNO5S — CID 155543823

IUPAC(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(SO)/C(=C\C(=O)O)C1
InChIInChI=1S/C16H18ClNO5S/c1-23-16(21)15(11-4-2-3-5-12(11)17)18-7-6-13(24-22)10(9-18)8-14(19)20/h2-5,8,13,15,22H,6-7,9H2,1H3,(H,19,20)/b10-8-/t13?,15-/m0/s1
InChIKeyDIGXBJARBXPUAT-AWGNNQSZSA-N
MW371.84 g/mol
LogP2.85
Rot. Bonds5

About (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid

(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid (PubChem CID 155543823) has the molecular formula C16H18ClNO5S and a molecular weight of 371.84 g/mol. Its IUPAC name is (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
PubChem CID155543823
Molecular FormulaC16H18ClNO5S
Molecular Weight371.84 g/mol
Exact Mass371.06
IUPAC Name(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC(SO)/C(=C\C(=O)O)C1
InChIInChI=1S/C16H18ClNO5S/c1-23-16(21)15(11-4-2-3-5-12(11)17)18-7-6-13(24-22)10(9-18)8-14(19)20/h2-5,8,13,15,22H,6-7,9H2,1H3,(H,19,20)/b10-8-/t13?,15-/m0/s1
InChIKeyDIGXBJARBXPUAT-AWGNNQSZSA-N
XLogP2.85
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid (CID 155543823) is (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid is COC(=O)[C@H](c1ccccc1Cl)N1CCC(SO)/C(=C\C(=O)O)C1.
What is the InChIKey of (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid?
The InChIKey is DIGXBJARBXPUAT-AWGNNQSZSA-N. The full InChI is InChI=1S/C16H18ClNO5S/c1-23-16(21)15(11-4-2-3-5-12(11)17)18-7-6-13(24-22)10(9-18)8-14(19)20/h2-5,8,13,15,22H,6-7,9H2,1H3,(H,19,20)/b10-8-/t13?,15-/m0/s1.
What are the key properties of (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid?
(2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid has a molecular weight of 371.84 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-hydroxysulfanylpiperidin-3-ylidene]acetic acid is sourced from PubChem (CID 155543823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).