2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one

C18H12ClN5O3S — CID 135635044

IUPAC2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C18H12ClN5O3S/c1-10-14(17(25)23(22-10)12-4-2-11(19)3-5-12)9-20-18-21-15-7-6-13(24(26)27)8-16(15)28-18/h2-9,22H,1H3/b20-9+
InChIKeyHCFOKMFNBHHIPX-AWQFTUOYSA-N
MW413.85 g/mol
LogP4.40
Rot. Bonds4

About 2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one

2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 135635044) has the molecular formula C18H12ClN5O3S and a molecular weight of 413.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
PubChem CID135635044
Molecular FormulaC18H12ClN5O3S
Molecular Weight413.85 g/mol
Exact Mass413.03
IUPAC Name2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C18H12ClN5O3S/c1-10-14(17(25)23(22-10)12-4-2-11(19)3-5-12)9-20-18-21-15-7-6-13(24(26)27)8-16(15)28-18/h2-9,22H,1H3/b20-9+
InChIKeyHCFOKMFNBHHIPX-AWQFTUOYSA-N
XLogP4.40
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 136824990
2-(3,4-dimethylphenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 3116255
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135657795
2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 1095600
4-[(E)-(6-ethoxy-1,3-benzothiazol-2-yl)iminomethyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135478006
2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135467538
2-(4-chlorophenyl)-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 3644709
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
N-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 3684794
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
4-[[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 2857163

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one (CID 135635044) is 2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is HCFOKMFNBHHIPX-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3S/c1-10-14(17(25)23(22-10)12-4-2-11(19)3-5-12)9-20-18-21-15-7-6-13(24(26)27)8-16(15)28-18/h2-9,22H,1H3/b20-9+.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one?
2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 413.85 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135635044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).