1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone

C19H15N3O3S — CID 122190924

IUPAC1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
SMILESCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O3S/c1-11-17(12(2)23)18(13-7-9-14(10-8-13)22(24)25)21-15-5-3-4-6-16(15)26-19(21)20-11/h3-10,18H,1-2H3
InChIKeyXYZMQMWSIPWKPF-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.48
Rot. Bonds3

About 1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone

1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone (PubChem CID 122190924) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
PubChem CID122190924
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
SMILESCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O3S/c1-11-17(12(2)23)18(13-7-9-14(10-8-13)22(24)25)21-15-5-3-4-6-16(15)26-19(21)20-11/h3-10,18H,1-2H3
InChIKeyXYZMQMWSIPWKPF-UHFFFAOYSA-N
XLogP4.48
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2318913
1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 122190923
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2151131
2-(3-Methyl(3-hydrobenzothiazol-2-ylidene))-1-(3-nitrophenyl)ethan-1-one
CID 16427288
12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726551
1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 101899357
1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 122190919
1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
CID 122190929
1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
CID 122190933
1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
CID 122190934
(2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl)-piperidin-1-ylmethanone
CID 73349532
1-[4-(2-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 122190866

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone (CID 122190924) is 1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone is CC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
The InChIKey is XYZMQMWSIPWKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-11-17(12(2)23)18(13-7-9-14(10-8-13)22(24)25)21-15-5-3-4-6-16(15)26-19(21)20-11/h3-10,18H,1-2H3.
What are the key properties of 1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone?
1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone has a molecular weight of 365.41 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone is sourced from PubChem (CID 122190924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).