N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C16H17N3O3S — CID 126469253

IUPACN-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCC(C)N(CCO)C(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C16H17N3O3S/c1-10(2)18(7-8-20)14(21)11-9-17-16-19(15(11)22)12-5-3-4-6-13(12)23-16/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyKOUIICHDZNILKF-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.75
Rot. Bonds4

About N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 126469253) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID126469253
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCC(C)N(CCO)C(=O)c1cnc2sc3ccccc3n2c1=O
InChIInChI=1S/C16H17N3O3S/c1-10(2)18(7-8-20)14(21)11-9-17-16-19(15(11)22)12-5-3-4-6-13(12)23-16/h3-6,9-10,20H,7-8H2,1-2H3
InChIKeyKOUIICHDZNILKF-UHFFFAOYSA-N
XLogP1.75
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-5-oxo-N-phenyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4688002
2-methyl-N-(2-(methylthio)phenyl)-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 7266705
4-Hydroxy-3-methylpyrimido[2,1-b][1,3]benzothiazol-2-one
CID 135473079
2-(4-Methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577082
2-(4-Ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577083
2-[4-(2-Hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577084
2-Morpholin-4-yl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76309099
4-Oxo-2-piperidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76330916
N-(3-methyl-1,3-benzothiazol-2-ylidene)-6-oxo-1H-pyridine-3-carboxamide
CID 2475852
3-ethyl-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135481902
N-(2-(methylthio)phenyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4123589
4-Oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 381858

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 126469253) is N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CC(C)N(CCO)C(=O)c1cnc2sc3ccccc3n2c1=O.
What is the InChIKey of N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is KOUIICHDZNILKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10(2)18(7-8-20)14(21)11-9-17-16-19(15(11)22)12-5-3-4-6-13(12)23-16/h3-6,9-10,20H,7-8H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-oxo-N-propan-2-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 126469253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).