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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Related Compounds

(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(cyclopentylamino)ethylidene]-5-methylpyrazol-3-one
CID 658838
1-(1,3-benzothiazol-2-yl)-3-phenyl-1H-pyrazol-5-ol
CID 654318
1-(1,3-benzothiazol-2-yl)-3-propyl-1H-pyrazol-5-ol
CID 776252
methyl 2-[(4E)-1-(1,3-benzothiazol-2-yl)-4-[1-(4-chloroanilino)ethylidene]-5-oxopyrazol-3-yl]acetate
CID 1504086
2-(1,3-benzothiazol-2-yl)-5-propyl-4-[(E)-(propylimino)methyl]-1,2-dihydro-3H-pyrazol-3-one
CID 1904059
(4Z)-2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(pentylamino)methylidene]pyrazol-3-one
CID 2207884
(4Z)-2-(1,3-benzothiazol-2-yl)-5-phenyl-4-[1-(propylamino)ethylidene]pyrazol-3-one
CID 2843700
(4E)-2-(1,3-benzothiazol-2-yl)-4-({[3-(dimethylamino)propyl]amino}methylidene)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 3708690
2-Benzothiazol-2-yl-4-(1-benzylamino-propylidene)-5-trifluoromethyl-2,4-dihydro-pyrazol-3-one
CID 3769739
methyl 2-[(4E)-4-(1-anilinoethylidene)-1-(1,3-benzothiazol-2-yl)-5-oxopyrazol-3-yl]acetate
CID 3996952
2-(1,3-Benzothiazol-2-yl)-4-chloro-5-(3-chloroanilino)-3-pyridazinone
CID 6618919
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 71720570

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).