4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C21H18N4O3S — CID 134805546

IUPAC4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1noc(C)c1-c1ccc2c(n1)CN(Cc1nc3ccccc3s1)C(=O)CO2
InChIInChI=1S/C21H18N4O3S/c1-12-21(13(2)28-24-12)15-7-8-17-16(22-15)9-25(20(26)11-27-17)10-19-23-14-5-3-4-6-18(14)29-19/h3-8H,9-11H2,1-2H3
InChIKeyVTMKWWMSMLFCJO-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.88
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134805546) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134805546
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1noc(C)c1-c1ccc2c(n1)CN(Cc1nc3ccccc3s1)C(=O)CO2
InChIInChI=1S/C21H18N4O3S/c1-12-21(13(2)28-24-12)15-7-8-17-16(22-15)9-25(20(26)11-27-17)10-19-23-14-5-3-4-6-18(14)29-19/h3-8H,9-11H2,1-2H3
InChIKeyVTMKWWMSMLFCJO-UHFFFAOYSA-N
XLogP3.88
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134805546) is 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one is Cc1noc(C)c1-c1ccc2c(n1)CN(Cc1nc3ccccc3s1)C(=O)CO2.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is VTMKWWMSMLFCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-12-21(13(2)28-24-12)15-7-8-17-16(22-15)9-25(20(26)11-27-17)10-19-23-14-5-3-4-6-18(14)29-19/h3-8H,9-11H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 406.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134805546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).