N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C16H15N3O4S — CID 126471092

IUPACN-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCN(CC1OCCO1)C(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C16H15N3O4S/c1-18(9-13-22-6-7-23-13)14(20)10-8-17-16-19(15(10)21)11-4-2-3-5-12(11)24-16/h2-5,8,13H,6-7,9H2,1H3
InChIKeyLHJYMUTVNHJRBN-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.35
Rot. Bonds3

About N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 126471092) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID126471092
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCN(CC1OCCO1)C(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C16H15N3O4S/c1-18(9-13-22-6-7-23-13)14(20)10-8-17-16-19(15(10)21)11-4-2-3-5-12(11)24-16/h2-5,8,13H,6-7,9H2,1H3
InChIKeyLHJYMUTVNHJRBN-UHFFFAOYSA-N
XLogP1.35
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 126471092) is N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CN(CC1OCCO1)C(=O)c1cnc2sc3ccccc3n2c1=O.
What is the InChIKey of N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is LHJYMUTVNHJRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-18(9-13-22-6-7-23-13)14(20)10-8-17-16-19(15(10)21)11-4-2-3-5-12(11)24-16/h2-5,8,13H,6-7,9H2,1H3.
What are the key properties of N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxolan-2-ylmethyl)-N-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 126471092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).