N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide

C18H14BrN5O4S — CID 155806132

IUPACN-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CN2C(=O)c3ccccc3S2(=O)=O)nn1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H14BrN5O4S/c19-12-5-7-13(8-6-12)20-17(25)11-23-9-14(21-22-23)10-24-18(26)15-3-1-2-4-16(15)29(24,27)28/h1-9H,10-11H2,(H,20,25)
InChIKeySARHHUBUFRXMFF-UHFFFAOYSA-N
MW476.31 g/mol
LogP2.02
Rot. Bonds5

About N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide

N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide (PubChem CID 155806132) has the molecular formula C18H14BrN5O4S and a molecular weight of 476.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide
PubChem CID155806132
Molecular FormulaC18H14BrN5O4S
Molecular Weight476.31 g/mol
Exact Mass474.99
IUPAC NameN-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CN2C(=O)c3ccccc3S2(=O)=O)nn1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H14BrN5O4S/c19-12-5-7-13(8-6-12)20-17(25)11-23-9-14(21-22-23)10-24-18(26)15-3-1-2-4-16(15)29(24,27)28/h1-9H,10-11H2,(H,20,25)
InChIKeySARHHUBUFRXMFF-UHFFFAOYSA-N
XLogP2.02
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)acetamide
CID 138373884
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
CID 135787655
(2R)-N-(4-bromophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423075
N-(4-methoxyphenyl)-3-[[5-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 17344254
2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461336
N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 23987983
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
N-(2-bromophenyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66193364
2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 10316807
2-[4-[[2-(4-bromophenyl)-4,5-diphenylimidazol-1-yl]methyl]triazol-1-yl]-N-(2-methylphenyl)acetamide
CID 134149940
N-(3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4291348

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide (CID 155806132) is N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide is O=C(Cn1cc(CN2C(=O)c3ccccc3S2(=O)=O)nn1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
The InChIKey is SARHHUBUFRXMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O4S/c19-12-5-7-13(8-6-12)20-17(25)11-23-9-14(21-22-23)10-24-18(26)15-3-1-2-4-16(15)29(24,27)28/h1-9H,10-11H2,(H,20,25).
What are the key properties of N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide?
N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide has a molecular weight of 476.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]triazol-1-yl]acetamide is sourced from PubChem (CID 155806132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).