2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole

C19H14N4O3S — CID 159875924

IUPAC2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole
SMILES[C-]#[N+]c1cc(-c2nnc(Cc3nc4c(OC)cccc4s3)o2)ccc1OC
InChIInChI=1S/C19H14N4O3S/c1-20-12-9-11(7-8-13(12)24-2)19-23-22-16(26-19)10-17-21-18-14(25-3)5-4-6-15(18)27-17/h4-9H,10H2,2-3H3
InChIKeyBUFMGHNJYWRYOX-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.51
Rot. Bonds5

About 2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole

2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole (PubChem CID 159875924) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole
PubChem CID159875924
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole
SMILES[C-]#[N+]c1cc(-c2nnc(Cc3nc4c(OC)cccc4s3)o2)ccc1OC
InChIInChI=1S/C19H14N4O3S/c1-20-12-9-11(7-8-13(12)24-2)19-23-22-16(26-19)10-17-21-18-14(25-3)5-4-6-15(18)27-17/h4-9H,10H2,2-3H3
InChIKeyBUFMGHNJYWRYOX-UHFFFAOYSA-N
XLogP4.51
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazole
CID 160830437
2-(3,4-dimethoxyphenyl)-5-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153580
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19550804
2-(4-chlorophenyl)-5-[(4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)methyl]-1,3,4-oxadiazole;2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5H-[1,3]thiazolo[4,5-c]pyridin-4-one
CID 157341190
2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 110655896
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
CID 73387508
2-[3-[(2-bromophenoxy)methyl]phenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19542623
[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 82129884
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
CID 53153695
2-(3,4-dimethoxyphenyl)-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 17384873
1-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 81284962
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 110652286

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole (CID 159875924) is 2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole is [C-]#[N+]c1cc(-c2nnc(Cc3nc4c(OC)cccc4s3)o2)ccc1OC.
What is the InChIKey of 2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is BUFMGHNJYWRYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-20-12-9-11(7-8-13(12)24-2)19-23-22-16(26-19)10-17-21-18-14(25-3)5-4-6-15(18)27-17/h4-9H,10H2,2-3H3.
What are the key properties of 2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole?
2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 378.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyano-4-methoxyphenyl)-5-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 159875924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).