propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C18H19ClN2O3S — CID 5055633

IUPACpropan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N2C(=O)CCSC2=N1
InChIInChI=1S/C18H19ClN2O3S/c1-10(2)24-17(23)15-11(3)20-18-21(14(22)7-8-25-18)16(15)12-5-4-6-13(19)9-12/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyPSUBQEFDIOQWAP-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.94
Rot. Bonds3

About propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 5055633) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID5055633
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Namepropan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N2C(=O)CCSC2=N1
InChIInChI=1S/C18H19ClN2O3S/c1-10(2)24-17(23)15-11(3)20-18-21(14(22)7-8-25-18)16(15)12-5-4-6-13(19)9-12/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyPSUBQEFDIOQWAP-UHFFFAOYSA-N
XLogP3.94
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 5055633) is propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(Cl)c2)N2C(=O)CCSC2=N1.
What is the InChIKey of propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is PSUBQEFDIOQWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-10(2)24-17(23)15-11(3)20-18-21(14(22)7-8-25-18)16(15)12-5-4-6-13(19)9-12/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 378.88 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(3-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 5055633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).