[2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate

C19H15N3O2S — CID 177450648

IUPAC[2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccccc1/C=N/c1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H15N3O2S/c1-13(2)18(23)24-16-11-7-6-10-15(16)12-20-19-22-21-17(25-19)14-8-4-3-5-9-14/h3-12H,1H2,2H3/b20-12+
InChIKeyKCMGOAWVWHBAFU-UDWIEESQSA-N
MW349.42 g/mol
LogP4.44
Rot. Bonds5

About [2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate

[2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate (PubChem CID 177450648) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is [2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate
PubChem CID177450648
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name[2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccccc1/C=N/c1nnc(-c2ccccc2)s1
InChIInChI=1S/C19H15N3O2S/c1-13(2)18(23)24-16-11-7-6-10-15(16)12-20-19-22-21-17(25-19)14-8-4-3-5-9-14/h3-12H,1H2,2H3/b20-12+
InChIKeyKCMGOAWVWHBAFU-UDWIEESQSA-N
XLogP4.44
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-methylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
CID 12690429
(2-ethenylphenyl) 2-methylprop-2-enoate
CID 19607397
2-methoxy-6-[(E)-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
CID 135830157
(E)-N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)methanimine
CID 177385490
2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 177487794
2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135628467
2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 177451545
(3-phenyl-2-sulfanylphenyl) 2-methylprop-2-enoate
CID 139613270
2-[5-[(E)-(2-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]phenol
CID 135439530
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate (CID 177450648) is [2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccccc1/C=N/c1nnc(-c2ccccc2)s1.
What is the InChIKey of [2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is KCMGOAWVWHBAFU-UDWIEESQSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-13(2)18(23)24-16-11-7-6-10-15(16)12-20-19-22-21-17(25-19)14-8-4-3-5-9-14/h3-12H,1H2,2H3/b20-12+.
What are the key properties of [2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate?
[2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 349.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 177450648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).