ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate

C22H20N4O5S2 — CID 55621907

IUPACethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)c1C
InChIInChI=1S/C22H20N4O5S2/c1-4-31-21(28)17-12-23-26(13(17)2)15-7-5-14(6-8-15)20(27)25-22-24-18-10-9-16(33(3,29)30)11-19(18)32-22/h5-12H,4H2,1-3H3,(H,24,25,27)
InChIKeyILKBRKNMWGKYOI-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.62
Rot. Bonds6

About ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 55621907) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID55621907
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC Nameethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)c1C
InChIInChI=1S/C22H20N4O5S2/c1-4-31-21(28)17-12-23-26(13(17)2)15-7-5-14(6-8-15)20(27)25-22-24-18-10-9-16(33(3,29)30)11-19(18)32-22/h5-12H,4H2,1-3H3,(H,24,25,27)
InChIKeyILKBRKNMWGKYOI-UHFFFAOYSA-N
XLogP3.62
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 108791910
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 30125170
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167861031
ethyl 1-[4-(1H-benzimidazol-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 46403197
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
6-(3,5-dimethylpyrazol-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 55645835
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
ethyl 1-[4-[(2-chlorophenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31910537

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate (CID 55621907) is ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is ILKBRKNMWGKYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-4-31-21(28)17-12-23-26(13(17)2)15-7-5-14(6-8-15)20(27)25-22-24-18-10-9-16(33(3,29)30)11-19(18)32-22/h5-12H,4H2,1-3H3,(H,24,25,27).
What are the key properties of ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 55621907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).