1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium

C17H16N3O2S+ — CID 9282370

IUPAC1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
SMILESC[NH+](Cc1nc2ccccc2s1)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C17H15N3O2S/c1-19(10-16-18-12-6-2-5-9-15(12)23-16)11-20-13-7-3-4-8-14(13)22-17(20)21/h2-9H,10-11H2,1H3/p+1
InChIKeyZTTUKDZEJXKRQX-UHFFFAOYSA-O
MW326.40 g/mol
LogP1.88
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium (PubChem CID 9282370) has the molecular formula C17H16N3O2S+ and a molecular weight of 326.40 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
PubChem CID9282370
Molecular FormulaC17H16N3O2S+
Molecular Weight326.40 g/mol
Exact Mass326.10
IUPAC Name1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium
SMILESC[NH+](Cc1nc2ccccc2s1)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C17H15N3O2S/c1-19(10-16-18-12-6-2-5-9-15(12)23-16)11-20-13-7-3-4-8-14(13)22-17(20)21/h2-9H,10-11H2,1H3/p+1
InChIKeyZTTUKDZEJXKRQX-UHFFFAOYSA-O
XLogP1.88
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium (CID 9282370) is 1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium is C[NH+](Cc1nc2ccccc2s1)Cn1c(=O)oc2ccccc21.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
The InChIKey is ZTTUKDZEJXKRQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15N3O2S/c1-19(10-16-18-12-6-2-5-9-15(12)23-16)11-20-13-7-3-4-8-14(13)22-17(20)21/h2-9H,10-11H2,1H3/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium?
1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium has a molecular weight of 326.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-methyl-[(2-oxo-1,3-benzoxazol-3-yl)methyl]azanium is sourced from PubChem (CID 9282370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).