2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide

C26H21N5O4S — CID 57393000

IUPAC2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)Nc1cccc(OCc2cn(CC(=O)c3ccccc3)nn2)c1
InChIInChI=1S/C26H21N5O4S/c32-23(18-7-2-1-3-8-18)15-30-14-20(28-29-30)17-35-21-10-6-9-19(13-21)27-25(33)16-31-26(34)22-11-4-5-12-24(22)36-31/h1-14H,15-17H2,(H,27,33)
InChIKeyCQTOZFHHLVAUKO-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.76
Rot. Bonds9

About 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide

2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide (PubChem CID 57393000) has the molecular formula C26H21N5O4S and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide
PubChem CID57393000
Molecular FormulaC26H21N5O4S
Molecular Weight499.55 g/mol
Exact Mass499.13
IUPAC Name2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide
SMILESO=C(Cn1sc2ccccc2c1=O)Nc1cccc(OCc2cn(CC(=O)c3ccccc3)nn2)c1
InChIInChI=1S/C26H21N5O4S/c32-23(18-7-2-1-3-8-18)15-30-14-20(28-29-30)17-35-21-10-6-9-19(13-21)27-25(33)16-31-26(34)22-11-4-5-12-24(22)36-31/h1-14H,15-17H2,(H,27,33)
InChIKeyCQTOZFHHLVAUKO-UHFFFAOYSA-N
XLogP3.76
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide?
The IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide (CID 57393000) is 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide?
The canonical SMILES for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide is O=C(Cn1sc2ccccc2c1=O)Nc1cccc(OCc2cn(CC(=O)c3ccccc3)nn2)c1.
What is the InChIKey of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide?
The InChIKey is CQTOZFHHLVAUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4S/c32-23(18-7-2-1-3-8-18)15-30-14-20(28-29-30)17-35-21-10-6-9-19(13-21)27-25(33)16-31-26(34)22-11-4-5-12-24(22)36-31/h1-14H,15-17H2,(H,27,33).
What are the key properties of 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide?
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide has a molecular weight of 499.55 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[3-[(1-phenacyltriazol-4-yl)methoxy]phenyl]acetamide is sourced from PubChem (CID 57393000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).