methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate

C22H18N4O3S — CID 70908654

IUPACmethyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2
InChIInChI=1S/C22H18N4O3S/c1-28-21(27)13-3-5-18-14(8-13)9-15(11-29-18)20-25-17-4-2-12(10-19(17)30-20)16-6-7-24-22(23)26-16/h2-8,10,15H,9,11H2,1H3,(H2,23,24,26)
InChIKeyXXZKOJSYSDHBEC-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.84
Rot. Bonds3

About methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate

methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate (PubChem CID 70908654) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate
PubChem CID70908654
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Namemethyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2
InChIInChI=1S/C22H18N4O3S/c1-28-21(27)13-3-5-18-14(8-13)9-15(11-29-18)20-25-17-4-2-12(10-19(17)30-20)16-6-7-24-22(23)26-16/h2-8,10,15H,9,11H2,1H3,(H2,23,24,26)
InChIKeyXXZKOJSYSDHBEC-UHFFFAOYSA-N
XLogP3.84
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate?
The IUPAC name of methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate (CID 70908654) is methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate?
The canonical SMILES for methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate is COC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2.
What is the InChIKey of methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate?
The InChIKey is XXZKOJSYSDHBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-28-21(27)13-3-5-18-14(8-13)9-15(11-29-18)20-25-17-4-2-12(10-19(17)30-20)16-6-7-24-22(23)26-16/h2-8,10,15H,9,11H2,1H3,(H2,23,24,26).
What are the key properties of methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate?
methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate is sourced from PubChem (CID 70908654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).