methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate

C19H16N2O2S — CID 66572364

IUPACmethyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1
InChIInChI=1S/C19H16N2O2S/c1-12-16(18(22)23-2)17(13-8-4-3-5-9-13)21-14-10-6-7-11-15(14)24-19(21)20-12/h3-11,17H,1-2H3
InChIKeyCNDBVVXOJMHBAO-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.16
Rot. Bonds2

About methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate

methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate (PubChem CID 66572364) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
PubChem CID66572364
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Namemethyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1
InChIInChI=1S/C19H16N2O2S/c1-12-16(18(22)23-2)17(13-8-4-3-5-9-13)21-14-10-6-7-11-15(14)24-19(21)20-12/h3-11,17H,1-2H3
InChIKeyCNDBVVXOJMHBAO-UHFFFAOYSA-N
XLogP4.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-2-cyano-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3163351
1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
CID 122190928
methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 14415463
methyl 3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827904
ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39819551
ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51857790
ethyl (5R)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 641896
ethyl 7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
methyl 2-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-3,7-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4216304
(3-hydroxy-6-methoxycarbonyl-7-methyl-5-phenyl-2,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-phenyl-propan-2-ylazanium chloride
CID 45125550
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate (CID 66572364) is methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate is COC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1.
What is the InChIKey of methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
The InChIKey is CNDBVVXOJMHBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-12-16(18(22)23-2)17(13-8-4-3-5-9-13)21-14-10-6-7-11-15(14)24-19(21)20-12/h3-11,17H,1-2H3.
What are the key properties of methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate?
methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate is sourced from PubChem (CID 66572364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).