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

C20H17N3O3S — CID 122190933

IUPAC1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O3S/c1-3-16(24)18-12(2)21-20-22(15-9-4-5-10-17(15)27-20)19(18)13-7-6-8-14(11-13)23(25)26/h4-11,19H,3H2,1-2H3
InChIKeyYKTJCCFZQMXYFE-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.87
Rot. Bonds4

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

1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one (PubChem CID 122190933) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
PubChem CID122190933
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O3S/c1-3-16(24)18-12(2)21-20-22(15-9-4-5-10-17(15)27-20)19(18)13-7-6-8-14(11-13)23(25)26/h4-11,19H,3H2,1-2H3
InChIKeyYKTJCCFZQMXYFE-UHFFFAOYSA-N
XLogP4.87
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.87
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
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
3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726552
3,3-dimethyl-12-[2-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726553
1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 122190919
1-[2-methyl-4-(4-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 122190924
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-(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-[4-(dimethylamino)phenyl]-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 122190925

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The IUPAC name of 1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one (CID 122190933) is 1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The canonical SMILES for 1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one is CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The InChIKey is YKTJCCFZQMXYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-3-16(24)18-12(2)21-20-22(15-9-4-5-10-17(15)27-20)19(18)13-7-6-8-14(11-13)23(25)26/h4-11,19H,3H2,1-2H3.
What are the key properties of 1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one has a molecular weight of 379.44 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(3-nitrophenyl)-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one is sourced from PubChem (CID 122190933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).