2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole

C20H12ClN3O3S — CID 9031578

IUPAC2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(/C(Cl)=C/c3ccc(-c4ccccc4)s3)o2)c1
InChIInChI=1S/C20H12ClN3O3S/c21-17(12-16-9-10-18(28-16)13-5-2-1-3-6-13)20-23-22-19(27-20)14-7-4-8-15(11-14)24(25)26/h1-12H/b17-12-
InChIKeyHAGHKQPZZFGHLE-ATVHPVEESA-N
MW409.85 g/mol
LogP6.11
Rot. Bonds5

About 2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole

2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 9031578) has the molecular formula C20H12ClN3O3S and a molecular weight of 409.85 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
PubChem CID9031578
Molecular FormulaC20H12ClN3O3S
Molecular Weight409.85 g/mol
Exact Mass409.03
IUPAC Name2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnc(/C(Cl)=C/c3ccc(-c4ccccc4)s3)o2)c1
InChIInChI=1S/C20H12ClN3O3S/c21-17(12-16-9-10-18(28-16)13-5-2-1-3-6-13)20-23-22-19(27-20)14-7-4-8-15(11-14)24(25)26/h1-12H/b17-12-
InChIKeyHAGHKQPZZFGHLE-ATVHPVEESA-N
XLogP6.11
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.85
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9031554
(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683612
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031723
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683617
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683642
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
2-(2-nitroprop-1-enyl)-5-phenylthiophene
CID 68650604
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
CID 61327522

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole (CID 9031578) is 2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(-c2nnc(/C(Cl)=C/c3ccc(-c4ccccc4)s3)o2)c1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is HAGHKQPZZFGHLE-ATVHPVEESA-N. The full InChI is InChI=1S/C20H12ClN3O3S/c21-17(12-16-9-10-18(28-16)13-5-2-1-3-6-13)20-23-22-19(27-20)14-7-4-8-15(11-14)24(25)26/h1-12H/b17-12-.
What are the key properties of 2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?
2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 409.85 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9031578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).