3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one

C18H14N2OS — CID 53486641

IUPAC3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc2c(c1)sc1ncc(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C18H14N2OS/c1-12-7-8-15-16(9-12)22-18-19-11-14(17(21)20(15)18)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3
InChIKeyKFZJEZRLUCJUDX-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.81
Rot. Bonds2

About 3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one

3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 53486641) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID53486641
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc2c(c1)sc1ncc(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C18H14N2OS/c1-12-7-8-15-16(9-12)22-18-19-11-14(17(21)20(15)18)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3
InChIKeyKFZJEZRLUCJUDX-UHFFFAOYSA-N
XLogP3.81
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
5-benzyl-2-(4-methylphenoxy)-3-phenylpyrimidin-4-one
CID 102458548
2-[3-ethyl-4-(4-methylphenyl)-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
CID 70403304
2-(3-benzyl-6-methyl-4-oxoquinolin-1-yl)acetic acid
CID 141141284
3-benzylpyrido[1,2-a]pyrimidin-4-one
CID 142684931
N,N-dimethyl-2-(2-oxo-4-phenylpyrimido[2,1-b][1,3]benzothiazol-8-yl)acetamide
CID 13477984
2-[4-(2-chlorophenyl)-3-ethyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl]acetic acid
CID 70403725
4-benzyl-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4123898
N-(2,3-dimethylphenyl)-2,8-dimethyl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-sulfonamide
CID 50772773
(5Z)-2-benzyl-5-[(4-methylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852896
2-[chloro(difluoro)methyl]-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
CID 10756666
3-benzyl-8-iodopyrido[1,2-a]pyrimidin-4-one
CID 163456239

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one (CID 53486641) is 3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one is Cc1ccc2c(c1)sc1ncc(Cc3ccccc3)c(=O)n12.
What is the InChIKey of 3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is KFZJEZRLUCJUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-12-7-8-15-16(9-12)22-18-19-11-14(17(21)20(15)18)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3.
What are the key properties of 3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one?
3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 306.39 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-methylpyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 53486641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).