(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate

C16H12ClN2O5S- — CID 8706734

IUPAC(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
SMILESC#CCOc1c(Cl)cc(/C=C(/Sc2nnc(C)o2)C(=O)[O-])cc1OC
InChIInChI=1S/C16H13ClN2O5S/c1-4-5-23-14-11(17)6-10(7-12(14)22-3)8-13(15(20)21)25-16-19-18-9(2)24-16/h1,6-8H,5H2,2-3H3,(H,20,21)/p-1/b13-8+
InChIKeyYUBFTOIDEDQORP-MDWZMJQESA-M
MW379.80 g/mol
LogP1.94
Rot. Bonds7

About (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate

(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate (PubChem CID 8706734) has the molecular formula C16H12ClN2O5S- and a molecular weight of 379.80 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
PubChem CID8706734
Molecular FormulaC16H12ClN2O5S-
Molecular Weight379.80 g/mol
Exact Mass379.02
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
SMILESC#CCOc1c(Cl)cc(/C=C(/Sc2nnc(C)o2)C(=O)[O-])cc1OC
InChIInChI=1S/C16H13ClN2O5S/c1-4-5-23-14-11(17)6-10(7-12(14)22-3)8-13(15(20)21)25-16-19-18-9(2)24-16/h1,6-8H,5H2,2-3H3,(H,20,21)/p-1/b13-8+
InChIKeyYUBFTOIDEDQORP-MDWZMJQESA-M
XLogP1.94
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706427
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate
CID 8023383
(Z)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706422
2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54716105
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
CID 2181097
(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-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515050
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7788318
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
5-[(Z)-2-carboxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]-2-methoxyphenolate
CID 54716100

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The IUPAC name of (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) is (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate is C#CCOc1c(Cl)cc(/C=C(/Sc2nnc(C)o2)C(=O)[O-])cc1OC.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
The InChIKey is YUBFTOIDEDQORP-MDWZMJQESA-M. The full InChI is InChI=1S/C16H13ClN2O5S/c1-4-5-23-14-11(17)6-10(7-12(14)22-3)8-13(15(20)21)25-16-19-18-9(2)24-16/h1,6-8H,5H2,2-3H3,(H,20,21)/p-1/b13-8+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate?
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate has a molecular weight of 379.80 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate is sourced from PubChem (CID 8706734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).