methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate

C16H13N3O3S — CID 52944909

IUPACmethyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1NC(=O)Cc1cccc2cnccc12
InChIInChI=1S/C16H13N3O3S/c1-22-16(21)14-15(23-9-18-14)19-13(20)7-10-3-2-4-11-8-17-6-5-12(10)11/h2-6,8-9H,7H2,1H3,(H,19,20)
InChIKeyZMICCBVROLVEBZ-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.66
Rot. Bonds4

About methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate

methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 52944909) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID52944909
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Namemethyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1NC(=O)Cc1cccc2cnccc12
InChIInChI=1S/C16H13N3O3S/c1-22-16(21)14-15(23-9-18-14)19-13(20)7-10-3-2-4-11-8-17-6-5-12(10)11/h2-6,8-9H,7H2,1H3,(H,19,20)
InChIKeyZMICCBVROLVEBZ-UHFFFAOYSA-N
XLogP2.66
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate (CID 52944909) is methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1NC(=O)Cc1cccc2cnccc12.
What is the InChIKey of methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZMICCBVROLVEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-22-16(21)14-15(23-9-18-14)19-13(20)7-10-3-2-4-11-8-17-6-5-12(10)11/h2-6,8-9H,7H2,1H3,(H,19,20).
What are the key properties of methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate?
methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-isoquinolin-5-ylacetyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 52944909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).