ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate

C19H15ClN4O2S — CID 108775848

IUPACethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H15ClN4O2S/c1-2-26-18(25)14-11-21-24(13-6-4-3-5-7-13)17(14)23-19-22-15-9-8-12(20)10-16(15)27-19/h3-11H,2H2,1H3,(H,22,23)
InChIKeyZQROUHCNXOAIJY-UHFFFAOYSA-N
MW398.88 g/mol
LogP5.06
Rot. Bonds5

About ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 108775848) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate
PubChem CID108775848
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Nameethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H15ClN4O2S/c1-2-26-18(25)14-11-21-24(13-6-4-3-5-7-13)17(14)23-19-22-15-9-8-12(20)10-16(15)27-19/h3-11H,2H2,1H3,(H,22,23)
InChIKeyZQROUHCNXOAIJY-UHFFFAOYSA-N
XLogP5.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.88
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-phenylpyrazole-4-carboxylate
CID 108775869
ethyl 5-[(2,4-dichlorobenzoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 4547350
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
ethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 5014321
ethyl 5-(1H-benzimidazol-2-ylamino)-1-phenylpyrazole-4-carboxylate
CID 108775865
ethyl 5-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 108761442
ethyl 5-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108779076
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylate
CID 108773602
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate
CID 86656917
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19475829

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate (CID 108775848) is ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is ZQROUHCNXOAIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c1-2-26-18(25)14-11-21-24(13-6-4-3-5-7-13)17(14)23-19-22-15-9-8-12(20)10-16(15)27-19/h3-11H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 398.88 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 108775848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).