ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C22H22N4O3S — CID 56522266

IUPACethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)N(C)Cc2nc3ccccc3s2)C1
InChIInChI=1S/C22H22N4O3S/c1-3-29-22(28)17-13-18(26(24-17)15-9-5-4-6-10-15)21(27)25(2)14-20-23-16-11-7-8-12-19(16)30-20/h4-12,18H,3,13-14H2,1-2H3
InChIKeyWIZYKNJLVLSTJU-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.45
Rot. Bonds6

About ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56522266) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56522266
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Nameethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)N(C)Cc2nc3ccccc3s2)C1
InChIInChI=1S/C22H22N4O3S/c1-3-29-22(28)17-13-18(26(24-17)15-9-5-4-6-10-15)21(27)25(2)14-20-23-16-11-7-8-12-19(16)30-20/h4-12,18H,3,13-14H2,1-2H3
InChIKeyWIZYKNJLVLSTJU-UHFFFAOYSA-N
XLogP3.45
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507125
ethyl 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508277
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
ethyl 3-[(3-methoxycarbonylthiophen-2-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508404
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 64824365
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 94097425
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 53498759
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,2-dimethylpropanoyl)-N-methylpiperidine-4-carboxamide
CID 18117670
ethyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772958
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56522266) is ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)N(C)Cc2nc3ccccc3s2)C1.
What is the InChIKey of ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is WIZYKNJLVLSTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-3-29-22(28)17-13-18(26(24-17)15-9-5-4-6-10-15)21(27)25(2)14-20-23-16-11-7-8-12-19(16)30-20/h4-12,18H,3,13-14H2,1-2H3.
What are the key properties of ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56522266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).