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

C20H17ClN2OS — CID 122190928

IUPAC1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2OS/c1-3-16(24)18-12(2)22-20-23(15-6-4-5-7-17(15)25-20)19(18)13-8-10-14(21)11-9-13/h4-11,19H,3H2,1-2H3
InChIKeyGUFDTQQVJZARFG-UHFFFAOYSA-N
MW368.89 g/mol
LogP5.62
Rot. Bonds3

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

1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one (PubChem CID 122190928) has the molecular formula C20H17ClN2OS and a molecular weight of 368.89 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
PubChem CID122190928
Molecular FormulaC20H17ClN2OS
Molecular Weight368.89 g/mol
Exact Mass368.08
IUPAC Name1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
SMILESCCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2OS/c1-3-16(24)18-12(2)22-20-23(15-6-4-5-7-17(15)25-20)19(18)13-8-10-14(21)11-9-13/h4-11,19H,3H2,1-2H3
InChIKeyGUFDTQQVJZARFG-UHFFFAOYSA-N
XLogP5.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.89
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 66572364
12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 71489690
ethyl 5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 102527518
ethyl (2E)-2-[(4-chlorophenyl)methylidene]-3-hydroxy-7-methyl-5-phenyl-3,5-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 178068380
ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39819551
ethyl 5-(4-chlorophenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3777422
(5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98358434
2-(4-chlorophenyl)-4-hydroxy-3-propanoyl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108600270
2-methylpropyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4193256
1-(4-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108582601
methyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3095873
ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one (CID 122190928) is 1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one is CCC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
The InChIKey is GUFDTQQVJZARFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2OS/c1-3-16(24)18-12(2)22-20-23(15-6-4-5-7-17(15)25-20)19(18)13-8-10-14(21)11-9-13/h4-11,19H,3H2,1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one?
1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one has a molecular weight of 368.89 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one is sourced from PubChem (CID 122190928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).