copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate)

C38H28CuN6O6S2 — CID 71722126

IUPACcopper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate)
SMILESCOC(=O)c1c(C)nn(-c2nc3ccccc3s2)c1-c1ccccc1[O-].COC(=O)c1c(C)nn(-c2nc3ccccc3s2)c1-c1ccccc1[O-].[Cu+2]
InChIInChI=1S/2C19H15N3O3S.Cu/c2*1-11-16(18(24)25-2)17(12-7-3-5-9-14(12)23)22(21-11)19-20-13-8-4-6-10-15(13)26-19;/h2*3-10,23H,1-2H3;/q;;+2/p-2
InChIKeyFCYXVMIHWDYCLW-UHFFFAOYSA-L
MW792.36 g/mol
LogP6.63
Rot. Bonds6

About copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate)

copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate) (PubChem CID 71722126) has the molecular formula C38H28CuN6O6S2 and a molecular weight of 792.36 g/mol. Its IUPAC name is copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate).

Molecular Properties

Compound Namecopper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate)
PubChem CID71722126
Molecular FormulaC38H28CuN6O6S2
Molecular Weight792.36 g/mol
Exact Mass791.08
IUPAC Namecopper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate)
SMILESCOC(=O)c1c(C)nn(-c2nc3ccccc3s2)c1-c1ccccc1[O-].COC(=O)c1c(C)nn(-c2nc3ccccc3s2)c1-c1ccccc1[O-].[Cu+2]
InChIInChI=1S/2C19H15N3O3S.Cu/c2*1-11-16(18(24)25-2)17(12-7-3-5-9-14(12)23)22(21-11)19-20-13-8-4-6-10-15(13)26-19;/h2*3-10,23H,1-2H3;/q;;+2/p-2
InChIKeyFCYXVMIHWDYCLW-UHFFFAOYSA-L
XLogP6.63
TPSA160.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.36
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

methyl 5-(1,3-benzothiazol-2-yl)-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
CID 82017586
1-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 66489566
methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
CID 22831861
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-methoxybenzamide
CID 2333943
2-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)-5-methylpyrazol-3-amine
CID 2421626
dimethyl cyclohepta[b]pyrrole-2,3-dicarboxylate
CID 15202117
dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 139222059
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-chlorobenzamide
CID 2381036
methyl 2-[3-(1,3-benzothiazol-2-yl)-11-methyl-1,3,4,7,8,10,12-heptazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502599
1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one
CID 139237479
1-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 16844563
2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-4-methyl-3-oxopyrazolo[4,3-c]pyridin-6-olate
CID 46924854

Frequently Asked Questions

What is the IUPAC name of copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate)?
The IUPAC name of copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate) (CID 71722126) is copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate).
What is the SMILES notation for copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate)?
The canonical SMILES for copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate) is COC(=O)c1c(C)nn(-c2nc3ccccc3s2)c1-c1ccccc1[O-].COC(=O)c1c(C)nn(-c2nc3ccccc3s2)c1-c1ccccc1[O-].[Cu+2].
What is the InChIKey of copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate)?
The InChIKey is FCYXVMIHWDYCLW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H15N3O3S.Cu/c2*1-11-16(18(24)25-2)17(12-7-3-5-9-14(12)23)22(21-11)19-20-13-8-4-6-10-15(13)26-19;/h2*3-10,23H,1-2H3;/q;;+2/p-2.
What are the key properties of copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate)?
copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate) has a molecular weight of 792.36 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-[1-(1,3-benzothiazol-2-yl)-4-methoxycarbonyl-3-methylpyrazol-5-yl]phenolate) is sourced from PubChem (CID 71722126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).