methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate

C19H16N2O4S — CID 67782160

IUPACmethyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H16N2O4S/c1-23-12-15(18(22)24-2)14-10-6-7-11-16(14)25-19-21-20-17(26-19)13-8-4-3-5-9-13/h3-12H,1-2H3/b15-12+
InChIKeyHNVNORKCWOLGNM-NTCAYCPXSA-N
MW368.41 g/mol
LogP4.16
Rot. Bonds6

About methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate

methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate (PubChem CID 67782160) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate
PubChem CID67782160
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Namemethyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1Oc1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H16N2O4S/c1-23-12-15(18(22)24-2)14-10-6-7-11-16(14)25-19-21-20-17(26-19)13-8-4-3-5-9-13/h3-12H,1-2H3/b15-12+
InChIKeyHNVNORKCWOLGNM-NTCAYCPXSA-N
XLogP4.16
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-methoxy-2-[2-[(5-nitro-1,3-thiazol-2-yl)oxy]phenyl]prop-2-enoate
CID 14421305
methyl 2-[2-(3-anilinophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 54157261
methyl (Z)-2-[2-(3-aminophenoxy)phenyl]-3-methoxyprop-2-enoate
CID 67784963
methyl 3-methoxy-2-[2-[(4-phenoxy-1,3,5-triazin-2-yl)oxy]phenyl]prop-2-enoate
CID 54201537
methyl (E)-3-methoxy-2-[2-[3-(N-methylanilino)phenoxy]phenyl]prop-2-enoate
CID 15125736
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl 3-methoxy-2-[2-[(6-methyl-3-pyridinyl)oxy]phenyl]prop-2-enoate
CID 54282880
methyl 2-[2-(6-chloropyrazin-2-yl)oxyphenyl]-3-methoxyprop-2-enoate
CID 54220011
methyl (E)-3-methoxy-2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)oxy]phenyl]prop-2-enoate
CID 138476265
methyl (Z)-3-methoxy-2-[2-[(3-pyrazin-2-yl-1,2,4-thiadiazol-5-yl)oxy]phenyl]prop-2-enoate
CID 19918439
methyl (E)-3-methoxy-2-[2-[6-(2-sulfanylphenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 160938995
methyl 2-[2-[[4-(diethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]phenyl]-3-methoxyprop-2-enoate
CID 5085833

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate (CID 67782160) is methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Oc1nnc(-c2ccccc2)s1.
What is the InChIKey of methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate?
The InChIKey is HNVNORKCWOLGNM-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-23-12-15(18(22)24-2)14-10-6-7-11-16(14)25-19-21-20-17(26-19)13-8-4-3-5-9-13/h3-12H,1-2H3/b15-12+.
What are the key properties of methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate?
methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate has a molecular weight of 368.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 67782160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).