2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate

C18H12ClN2O5S- — CID 54702540

IUPAC2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate
SMILESCOc1cccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c1[O-]
InChIInChI=1S/C18H13ClN2O5S/c1-25-13-4-2-3-11(15(13)22)9-14(17(23)24)27-18-21-20-16(26-18)10-5-7-12(19)8-6-10/h2-9,22H,1H3,(H,23,24)/p-1/b14-9-
InChIKeyJNLJFZWVWCIMMX-ZROIWOOFSA-M
MW403.82 g/mol
LogP3.69
Rot. Bonds6

About 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate

2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate (PubChem CID 54702540) has the molecular formula C18H12ClN2O5S- and a molecular weight of 403.82 g/mol. Its IUPAC name is 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate.

Molecular Properties

Compound Name2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate
PubChem CID54702540
Molecular FormulaC18H12ClN2O5S-
Molecular Weight403.82 g/mol
Exact Mass403.02
IUPAC Name2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate
SMILESCOc1cccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c1[O-]
InChIInChI=1S/C18H13ClN2O5S/c1-25-13-4-2-3-11(15(13)22)9-14(17(23)24)27-18-21-20-16(26-18)10-5-7-12(19)8-6-10/h2-9,22H,1H3,(H,23,24)/p-1/b14-9-
InChIKeyJNLJFZWVWCIMMX-ZROIWOOFSA-M
XLogP3.69
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate with MolForge

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Related Compounds

(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 9033452
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-[5-(dimethylamino)furan-2-yl]prop-2-enoic acid
CID 8705837
(E)-3-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 9033406
(E)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-propoxyphenyl)prop-2-enoic acid
CID 8705938
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 124662201
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
CID 9033446
(E)-3-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033380
(E)-3-(4-chlorophenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoate
CID 9033393
(Z)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(3-hydroxyphenyl)prop-2-enoic acid
CID 124651744
(E)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(2-methylphenyl)prop-2-enoate
CID 9033426
(Z)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(4-ethoxyphenyl)prop-2-enoate
CID 8705888
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethoxybenzamide
CID 5185834

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate?
The IUPAC name of 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate (CID 54702540) is 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate.
What is the SMILES notation for 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate?
The canonical SMILES for 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate is COc1cccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c1[O-].
What is the InChIKey of 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate?
The InChIKey is JNLJFZWVWCIMMX-ZROIWOOFSA-M. The full InChI is InChI=1S/C18H13ClN2O5S/c1-25-13-4-2-3-11(15(13)22)9-14(17(23)24)27-18-21-20-16(26-18)10-5-7-12(19)8-6-10/h2-9,22H,1H3,(H,23,24)/p-1/b14-9-.
What are the key properties of 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate?
2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate has a molecular weight of 403.82 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-carboxy-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethenyl]-6-methoxyphenolate is sourced from PubChem (CID 54702540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).