2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

C21H19ClN4OS2 — CID 3765644

IUPAC2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\CCSc1ccc(Cl)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C21H19ClN4OS2/c1-13(23-11-12-28-16-9-7-15(22)8-10-16)19-14(2)25-26(20(19)27)21-24-17-5-3-4-6-18(17)29-21/h3-10,25H,11-12H2,1-2H3/b23-13+
InChIKeyOFIYSVHDRDNAAU-YDZHTSKRSA-N
MW443.00 g/mol
LogP5.34
Rot. Bonds6

About 2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 3765644) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID3765644
Molecular FormulaC21H19ClN4OS2
Molecular Weight443.00 g/mol
Exact Mass442.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESC/C(=N\CCSc1ccc(Cl)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C21H19ClN4OS2/c1-13(23-11-12-28-16-9-7-15(22)8-10-16)19-14(2)25-26(20(19)27)21-24-17-5-3-4-6-18(17)29-21/h3-10,25H,11-12H2,1-2H3/b23-13+
InChIKeyOFIYSVHDRDNAAU-YDZHTSKRSA-N
XLogP5.34
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.00
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 3765644) is 2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is C/C(=N\CCSc1ccc(Cl)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is OFIYSVHDRDNAAU-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c1-13(23-11-12-28-16-9-7-15(22)8-10-16)19-14(2)25-26(20(19)27)21-24-17-5-3-4-6-18(17)29-21/h3-10,25H,11-12H2,1-2H3/b23-13+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 443.00 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 3765644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).