N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C21H18Cl2N4S — CID 135531819

IUPACN-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/c3ccc(Cl)cc3Cl)SC2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18Cl2N4S/c1-13-10-17(14(2)27(13)16-6-4-3-5-7-16)20-12-28-21(26-25-20)24-19-9-8-15(22)11-18(19)23/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyYXYDHHVAHPSYLD-UHFFFAOYSA-N
MW429.38 g/mol
LogP6.13
Rot. Bonds3

About N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135531819) has the molecular formula C21H18Cl2N4S and a molecular weight of 429.38 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135531819
Molecular FormulaC21H18Cl2N4S
Molecular Weight429.38 g/mol
Exact Mass428.06
IUPAC NameN-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/c3ccc(Cl)cc3Cl)SC2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18Cl2N4S/c1-13-10-17(14(2)27(13)16-6-4-3-5-7-16)20-12-28-21(26-25-20)24-19-9-8-15(22)11-18(19)23/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyYXYDHHVAHPSYLD-UHFFFAOYSA-N
XLogP6.13
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135531819) is N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/c3ccc(Cl)cc3Cl)SC2)c(C)n1-c1ccccc1.
What is the InChIKey of N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is YXYDHHVAHPSYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4S/c1-13-10-17(14(2)27(13)16-6-4-3-5-7-16)20-12-28-21(26-25-20)24-19-9-8-15(22)11-18(19)23/h3-11H,12H2,1-2H3,(H,24,26).
What are the key properties of N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 429.38 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135531819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).