4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

About 4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296147) has the molecular formula C19H14ClN7O3S and a molecular weight of 455.89 g/mol. Its IUPAC name is 4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name	4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID	53296147
Molecular Formula	C19H14ClN7O3S
Molecular Weight	455.89 g/mol
Exact Mass	455.06
IUPAC Name	4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
SMILES	Cc1c(Cl)cccc1NC(=O)CSc1nc(N)c(C#N)c(-c2c([O-])on[n+]2C)c1C#N
InChI	InChI=1S/C19H14ClN7O3S/c1-9-12(20)4-3-5-13(9)24-14(28)8-31-18-11(7-22)15(10(6-21)17(23)25-18)16-19(29)30-26-27(16)2/h3-5H,8H2,1-2H3,(H3-,23,24,25,26,28,29)
InChIKey	BXSFQYOZXGAGAO-UHFFFAOYSA-N
XLogP	1.65
TPSA	168.56 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.89
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296147) is 4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is Cc1c(Cl)cccc1NC(=O)CSc1nc(N)c(C#N)c(-c2c([O-])on[n+]2C)c1C#N.

What is the InChIKey of 4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is BXSFQYOZXGAGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7O3S/c1-9-12(20)4-3-5-13(9)24-14(28)8-31-18-11(7-22)15(10(6-21)17(23)25-18)16-19(29)30-26-27(16)2/h3-5H,8H2,1-2H3,(H3-,23,24,25,26,28,29).

What are the key properties of 4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 455.89 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).