methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate

C23H22N4O3S — CID 30868501

IUPACmethyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C23H22N4O3S/c1-15-13-16(2)20-19(14-15)31-23(25-20)27(12-11-26-10-4-9-24-26)21(28)17-5-7-18(8-6-17)22(29)30-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyDJIRIZJRKRYOAA-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.24
Rot. Bonds6

About methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate

methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate (PubChem CID 30868501) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate
PubChem CID30868501
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Namemethyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C23H22N4O3S/c1-15-13-16(2)20-19(14-15)31-23(25-20)27(12-11-26-10-4-9-24-26)21(28)17-5-7-18(8-6-17)22(29)30-3/h4-10,13-14H,11-12H2,1-3H3
InChIKeyDJIRIZJRKRYOAA-UHFFFAOYSA-N
XLogP4.24
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate (CID 30868501) is methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?
The InChIKey is DJIRIZJRKRYOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-13-16(2)20-19(14-15)31-23(25-20)27(12-11-26-10-4-9-24-26)21(28)17-5-7-18(8-6-17)22(29)30-3/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate?
methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate has a molecular weight of 434.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate is sourced from PubChem (CID 30868501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).