(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

C19H15ClN2O4S — CID 8706341

IUPAC(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nnc(S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)O)o1
InChIInChI=1S/C19H15ClN2O4S/c1-12-21-22-19(26-12)27-17(18(23)24)10-13-6-8-15(9-7-13)25-11-14-4-2-3-5-16(14)20/h2-10H,11H2,1H3,(H,23,24)/b17-10-
InChIKeyDPFOLGDOAQEGBO-YVLHZVERSA-N
MW402.86 g/mol
LogP4.83
Rot. Bonds7

About (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (PubChem CID 8706341) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
PubChem CID8706341
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nnc(S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)O)o1
InChIInChI=1S/C19H15ClN2O4S/c1-12-21-22-19(26-12)27-17(18(23)24)10-13-6-8-15(9-7-13)25-11-14-4-2-3-5-16(14)20/h2-10H,11H2,1H3,(H,23,24)/b17-10-
InChIKeyDPFOLGDOAQEGBO-YVLHZVERSA-N
XLogP4.83
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid with MolForge

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Related Compounds

4-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]phenolate
CID 54716101
(Z)-3-[3-(carboxymethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706604
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 8606421
(E)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethylphenyl)prop-2-enoic acid
CID 9032892
(Z)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706422
(E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid
CID 8705938
(Z)-3-[4-[(4-cyanophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706719
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768923
5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate
CID 54716100
(Z)-3-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706589
1,4-bis[(2-chlorophenyl)methoxy]benzene
CID 18515510
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (CID 8706341) is (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)O)o1.
What is the InChIKey of (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is DPFOLGDOAQEGBO-YVLHZVERSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-12-21-22-19(26-12)27-17(18(23)24)10-13-6-8-15(9-7-13)25-11-14-4-2-3-5-16(14)20/h2-10H,11H2,1H3,(H,23,24)/b17-10-.
What are the key properties of (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 402.86 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 8706341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).