2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide

C19H13BrN4O3S — CID 6126466

IUPAC2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1
InChIInChI=1S/C19H13BrN4O3S/c20-13-5-3-12(4-6-13)17-22-19-24(23-17)18(26)15(28-19)9-11-1-7-14(8-2-11)27-10-16(21)25/h1-9H,10H2,(H2,21,25)/b15-9-
InChIKeyDQWQVEIABCWBDV-DHDCSXOGSA-N
MW457.31 g/mol
LogP1.99
Rot. Bonds5

About 2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide

2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 6126466) has the molecular formula C19H13BrN4O3S and a molecular weight of 457.31 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide
PubChem CID6126466
Molecular FormulaC19H13BrN4O3S
Molecular Weight457.31 g/mol
Exact Mass455.99
IUPAC Name2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1
InChIInChI=1S/C19H13BrN4O3S/c20-13-5-3-12(4-6-13)17-22-19-24(23-17)18(26)15(28-19)9-11-1-7-14(8-2-11)27-10-16(21)25/h1-9H,10H2,(H2,21,25)/b15-9-
InChIKeyDQWQVEIABCWBDV-DHDCSXOGSA-N
XLogP1.99
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenoxy]acetamide
CID 6126468
2-(4-bromophenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2908471
(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50853065
(5Z)-2-(4-bromophenyl)-5-[(4-iodophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126355
(5Z)-2-(4-bromophenyl)-5-(pyridin-4-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6126659
(5Z)-2-(4-bromophenyl)-5-[(4-tert-butylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527410
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431111
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6379113
2-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5048515
(5Z)-2-(4-methoxyphenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6172632
(5Z)-5-[(4-iodophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6318722
5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4099555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide (CID 6126466) is 2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide is NC(=O)COc1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1.
What is the InChIKey of 2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is DQWQVEIABCWBDV-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H13BrN4O3S/c20-13-5-3-12(4-6-13)17-22-19-24(23-17)18(26)15(28-19)9-11-1-7-14(8-2-11)27-10-16(21)25/h1-9H,10H2,(H2,21,25)/b15-9-.
What are the key properties of 2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide?
2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 457.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-(4-bromophenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 6126466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).