ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate

C19H19ClN4O3S — CID 16602623

IUPACethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)n1
InChIInChI=1S/C19H19ClN4O3S/c1-3-27-15(25)9-14-11-28-19(21-14)22-18(26)16-12(2)23-24(17(16)20)10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,21,22,26)
InChIKeyQSKDOEHKVYHHPY-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.71
Rot. Bonds7

About ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 16602623) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID16602623
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Nameethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)n1
InChIInChI=1S/C19H19ClN4O3S/c1-3-27-15(25)9-14-11-28-19(21-14)22-18(26)16-12(2)23-24(17(16)20)10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,21,22,26)
InChIKeyQSKDOEHKVYHHPY-UHFFFAOYSA-N
XLogP3.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate (CID 16602623) is ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)n1.
What is the InChIKey of ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is QSKDOEHKVYHHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-3-27-15(25)9-14-11-28-19(21-14)22-18(26)16-12(2)23-24(17(16)20)10-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,21,22,26).
What are the key properties of ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 418.91 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16602623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).