[2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate

C23H13ClF3N3O3S — CID 58025899

IUPAC[2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate
SMILESCOc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC#N
InChIInChI=1S/C23H13ClF3N3O3S/c1-32-18-4-2-3-15(20(18)33-11-28)23-30(22(31)19-16(26)9-14(25)10-17(19)27)29-21(34-23)12-5-7-13(24)8-6-12/h2-10,23H,1H3
InChIKeyVTACWSSCMFRRKJ-UHFFFAOYSA-N
MW503.89 g/mol
LogP5.88
Rot. Bonds5

About [2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate

[2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate (PubChem CID 58025899) has the molecular formula C23H13ClF3N3O3S and a molecular weight of 503.89 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate.

Molecular Properties

Compound Name[2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate
PubChem CID58025899
Molecular FormulaC23H13ClF3N3O3S
Molecular Weight503.89 g/mol
Exact Mass503.03
IUPAC Name[2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate
SMILESCOc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC#N
InChIInChI=1S/C23H13ClF3N3O3S/c1-32-18-4-2-3-15(20(18)33-11-28)23-30(22(31)19-16(26)9-14(25)10-17(19)27)29-21(34-23)12-5-7-13(24)8-6-12/h2-10,23H,1H3
InChIKeyVTACWSSCMFRRKJ-UHFFFAOYSA-N
XLogP5.88
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.89
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554
[(2R)-5-(4-fluorophenyl)-2-(2-methoxy-3-pyridinyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 58025937
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553
[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67279624
2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
CID 67149249
[2-(2,6-dimethoxy-3-pyridinyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149198
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
CID 23648543
(3,4-difluorophenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 67149399
2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetic acid
CID 67278887
N-(1,3-dioxolan-2-ylmethyl)-2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]acetamide
CID 67149297

Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate?
The IUPAC name of [2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate (CID 58025899) is [2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate.
What is the SMILES notation for [2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate?
The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate is COc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC#N.
What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate?
The InChIKey is VTACWSSCMFRRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3N3O3S/c1-32-18-4-2-3-15(20(18)33-11-28)23-30(22(31)19-16(26)9-14(25)10-17(19)27)29-21(34-23)12-5-7-13(24)8-6-12/h2-10,23H,1H3.
What are the key properties of [2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate?
[2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate has a molecular weight of 503.89 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-chlorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-6-methoxyphenyl] cyanate is sourced from PubChem (CID 58025899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).