(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

C17H15ClN2O5S — CID 124666653

IUPAC(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESC#CCOc1c(Cl)cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc1OC
InChIInChI=1S/C17H15ClN2O5S/c1-4-6-24-15-11(18)7-10(8-12(15)23-3)9-13(16(21)22)26-17-20-19-14(5-2)25-17/h1,7-9H,5-6H2,2-3H3,(H,21,22)/b13-9-
InChIKeyGIJKELMESIBXRL-LCYFTJDESA-N
MW394.84 g/mol
LogP3.52
Rot. Bonds8

About (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (PubChem CID 124666653) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
PubChem CID124666653
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
SMILESC#CCOc1c(Cl)cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc1OC
InChIInChI=1S/C17H15ClN2O5S/c1-4-6-24-15-11(18)7-10(8-12(15)23-3)9-13(16(21)22)26-17-20-19-14(5-2)25-17/h1,7-9H,5-6H2,2-3H3,(H,21,22)/b13-9-
InChIKeyGIJKELMESIBXRL-LCYFTJDESA-N
XLogP3.52
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706734
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(3-methoxy-4-methylphenyl)prop-2-enoic acid
CID 8606297
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 124662201
3-chloro-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-methoxybenzaldehyde
CID 28897739
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 8606421
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662139
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 8705749
(Z)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706422
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124666630
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoic acid
CID 92931459
5-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9037631
(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 9017530

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (CID 124666653) is (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is C#CCOc1c(Cl)cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc1OC.
What is the InChIKey of (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is GIJKELMESIBXRL-LCYFTJDESA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-4-6-24-15-11(18)7-10(8-12(15)23-3)9-13(16(21)22)26-17-20-19-14(5-2)25-17/h1,7-9H,5-6H2,2-3H3,(H,21,22)/b13-9-.
What are the key properties of (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 394.84 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 124666653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).