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

C23H20N4O3S — CID 70908716

IUPACmethyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2
InChIInChI=1S/C23H20N4O3S/c1-29-21(28)9-13-2-5-19-15(8-13)10-16(12-30-19)22-26-18-4-3-14(11-20(18)31-22)17-6-7-25-23(24)27-17/h2-8,11,16H,9-10,12H2,1H3,(H2,24,25,27)
InChIKeyDONVOLPTTYUPLP-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.77
Rot. Bonds4

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

methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate (PubChem CID 70908716) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate
PubChem CID70908716
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Namemethyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2
InChIInChI=1S/C23H20N4O3S/c1-29-21(28)9-13-2-5-19-15(8-13)10-16(12-30-19)22-26-18-4-3-14(11-20(18)31-22)17-6-7-25-23(24)27-17/h2-8,11,16H,9-10,12H2,1H3,(H2,24,25,27)
InChIKeyDONVOLPTTYUPLP-UHFFFAOYSA-N
XLogP3.77
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate?
The IUPAC name of methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate (CID 70908716) is methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate.
What is the SMILES notation for methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate?
The canonical SMILES for methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate is COC(=O)Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3s1)CO2.
What is the InChIKey of methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate?
The InChIKey is DONVOLPTTYUPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-29-21(28)9-13-2-5-19-15(8-13)10-16(12-30-19)22-26-18-4-3-14(11-20(18)31-22)17-6-7-25-23(24)27-17/h2-8,11,16H,9-10,12H2,1H3,(H2,24,25,27).
What are the key properties of methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate?
methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate has a molecular weight of 432.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate is sourced from PubChem (CID 70908716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).