methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate

C15H13ClN4O2S — CID 87816801

IUPACmethyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(N(C)c2ccc3nc(N)sc3n2)ccc1Cl
InChIInChI=1S/C15H13ClN4O2S/c1-20(8-3-4-10(16)9(7-8)14(21)22-2)12-6-5-11-13(19-12)23-15(17)18-11/h3-7H,1-2H3,(H2,17,18)
InChIKeyTWZQIVLZYVQAPC-UHFFFAOYSA-N
MW348.82 g/mol
LogP3.48
Rot. Bonds3

About methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate

methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate (PubChem CID 87816801) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate
PubChem CID87816801
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Namemethyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(N(C)c2ccc3nc(N)sc3n2)ccc1Cl
InChIInChI=1S/C15H13ClN4O2S/c1-20(8-3-4-10(16)9(7-8)14(21)22-2)12-6-5-11-13(19-12)23-15(17)18-11/h3-7H,1-2H3,(H2,17,18)
InChIKeyTWZQIVLZYVQAPC-UHFFFAOYSA-N
XLogP3.48
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate (CID 87816801) is methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate is COC(=O)c1cc(N(C)c2ccc3nc(N)sc3n2)ccc1Cl.
What is the InChIKey of methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate?
The InChIKey is TWZQIVLZYVQAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-20(8-3-4-10(16)9(7-8)14(21)22-2)12-6-5-11-13(19-12)23-15(17)18-11/h3-7H,1-2H3,(H2,17,18).
What are the key properties of methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate?
methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate has a molecular weight of 348.82 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)-methylamino]-2-chlorobenzoate is sourced from PubChem (CID 87816801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).