[[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate

C18H12Cl2N4O2S — CID 2821466

IUPAC[[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate
SMILESNC(=NOC(=O)c1ccc(Cl)cc1)c1nccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2N4O2S/c19-12-3-1-11(2-4-12)18(25)26-24-16(21)15-17(23-10-9-22-15)27-14-7-5-13(20)6-8-14/h1-10H,(H2,21,24)
InChIKeyURLXCKNJXYEYMW-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.41
Rot. Bonds5

About [[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate

[[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate (PubChem CID 2821466) has the molecular formula C18H12Cl2N4O2S and a molecular weight of 419.29 g/mol. Its IUPAC name is [[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate
PubChem CID2821466
Molecular FormulaC18H12Cl2N4O2S
Molecular Weight419.29 g/mol
Exact Mass418.01
IUPAC Name[[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate
SMILESNC(=NOC(=O)c1ccc(Cl)cc1)c1nccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2N4O2S/c19-12-3-1-11(2-4-12)18(25)26-24-16(21)15-17(23-10-9-22-15)27-14-7-5-13(20)6-8-14/h1-10H,(H2,21,24)
InChIKeyURLXCKNJXYEYMW-UHFFFAOYSA-N
XLogP4.41
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(1,2-oxazol-5-yl)methylidene]amino] 4-chlorobenzoate
CID 6183643
[[amino(1H-pyrazol-5-yl)methylidene]amino] 4-chlorobenzoate
CID 2744386
[[amino-(4-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[[amino-(4-chlorophenyl)methylidene]amino] 4-iodobenzoate
CID 2890265
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 725071
[(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate
CID 6375789
N'-hydroxy-3-phenylsulfanylpyrazine-2-carboximidamide
CID 172625571
[[amino-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]methylidene]amino] 4-chlorobenzoate
CID 2746727
[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2903183
3-phenylsulfanylpyrazine-2-carboxylic acid
CID 12556842

Frequently Asked Questions

What is the IUPAC name of [[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate?
The IUPAC name of [[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate (CID 2821466) is [[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate is NC(=NOC(=O)c1ccc(Cl)cc1)c1nccnc1Sc1ccc(Cl)cc1.
What is the InChIKey of [[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate?
The InChIKey is URLXCKNJXYEYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O2S/c19-12-3-1-11(2-4-12)18(25)26-24-16(21)15-17(23-10-9-22-15)27-14-7-5-13(20)6-8-14/h1-10H,(H2,21,24).
What are the key properties of [[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate?
[[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate has a molecular weight of 419.29 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[3-(4-chlorophenyl)sulfanylpyrazin-2-yl]methylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 2821466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).