2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one

C27H23ClN4O2S — CID 135717833

IUPAC2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C27H23ClN4O2S/c1-3-9-21-25(26(33)32(31-21)27-30-20-12-7-8-13-24(20)35-27)17(2)29-22-16-18(28)14-15-23(22)34-19-10-5-4-6-11-19/h4-8,10-16,31H,3,9H2,1-2H3/b29-17+
InChIKeyMSHCWGUZHGEXPE-STBIYBPSSA-N
MW503.03 g/mol
LogP7.31
Rot. Bonds7

About 2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 135717833) has the molecular formula C27H23ClN4O2S and a molecular weight of 503.03 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
PubChem CID135717833
Molecular FormulaC27H23ClN4O2S
Molecular Weight503.03 g/mol
Exact Mass502.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C27H23ClN4O2S/c1-3-9-21-25(26(33)32(31-21)27-30-20-12-7-8-13-24(20)35-27)17(2)29-22-16-18(28)14-15-23(22)34-19-10-5-4-6-11-19/h4-8,10-16,31H,3,9H2,1-2H3/b29-17+
InChIKeyMSHCWGUZHGEXPE-STBIYBPSSA-N
XLogP7.31
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one (CID 135717833) is 2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is MSHCWGUZHGEXPE-STBIYBPSSA-N. The full InChI is InChI=1S/C27H23ClN4O2S/c1-3-9-21-25(26(33)32(31-21)27-30-20-12-7-8-13-24(20)35-27)17(2)29-22-16-18(28)14-15-23(22)34-19-10-5-4-6-11-19/h4-8,10-16,31H,3,9H2,1-2H3/b29-17+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 503.03 g/mol, XLogP of 7.31, 7 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-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135717833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).