methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate

C24H21N3O5S — CID 58813097

IUPACmethyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(C)c(OC)c(OC)c2)cc(-c2nc3ccncc3s2)c1
InChIInChI=1S/C24H21N3O5S/c1-13-7-14(11-19(30-2)21(13)31-3)22(28)26-17-9-15(8-16(10-17)24(29)32-4)23-27-18-5-6-25-12-20(18)33-23/h5-12H,1-4H3,(H,26,28)
InChIKeyCSHIOCLHSBPEQU-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.72
Rot. Bonds6

About methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate

methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate (PubChem CID 58813097) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
PubChem CID58813097
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Namemethyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cc(C)c(OC)c(OC)c2)cc(-c2nc3ccncc3s2)c1
InChIInChI=1S/C24H21N3O5S/c1-13-7-14(11-19(30-2)21(13)31-3)22(28)26-17-9-15(8-16(10-17)24(29)32-4)23-27-18-5-6-25-12-20(18)33-23/h5-12H,1-4H3,(H,26,28)
InChIKeyCSHIOCLHSBPEQU-UHFFFAOYSA-N
XLogP4.72
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate?
The IUPAC name of methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate (CID 58813097) is methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate.
What is the SMILES notation for methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate?
The canonical SMILES for methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate is COC(=O)c1cc(NC(=O)c2cc(C)c(OC)c(OC)c2)cc(-c2nc3ccncc3s2)c1.
What is the InChIKey of methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate?
The InChIKey is CSHIOCLHSBPEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-13-7-14(11-19(30-2)21(13)31-3)22(28)26-17-9-15(8-16(10-17)24(29)32-4)23-27-18-5-6-25-12-20(18)33-23/h5-12H,1-4H3,(H,26,28).
What are the key properties of methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate?
methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate has a molecular weight of 463.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethoxy-5-methylbenzoyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)benzoate is sourced from PubChem (CID 58813097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).