N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C19H14BrN3O2S2 — CID 19164928

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H14BrN3O2S2/c20-12-7-5-11(6-8-12)14-10-26-19(22-14)23-17(24)9-16-18(25)21-13-3-1-2-4-15(13)27-16/h1-8,10,16H,9H2,(H,21,25)(H,22,23,24)
InChIKeyJJYRKDGVBPABKD-UHFFFAOYSA-N
MW460.38 g/mol
LogP5.01
Rot. Bonds4

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 19164928) has the molecular formula C19H14BrN3O2S2 and a molecular weight of 460.38 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID19164928
Molecular FormulaC19H14BrN3O2S2
Molecular Weight460.38 g/mol
Exact Mass458.97
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H14BrN3O2S2/c20-12-7-5-11(6-8-12)14-10-26-19(22-14)23-17(24)9-16-18(25)21-13-3-1-2-4-15(13)27-16/h1-8,10,16H,9H2,(H,21,25)(H,22,23,24)
InChIKeyJJYRKDGVBPABKD-UHFFFAOYSA-N
XLogP5.01
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 39948274
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4879034
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 51507226
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 24627379
N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 51673096
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 29410733
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 29412229
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenoxy)acetamide
CID 45035781
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 19164928) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is O=C(CC1Sc2ccccc2NC1=O)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is JJYRKDGVBPABKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2S2/c20-12-7-5-11(6-8-12)14-10-26-19(22-14)23-17(24)9-16-18(25)21-13-3-1-2-4-15(13)27-16/h1-8,10,16H,9H2,(H,21,25)(H,22,23,24).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 460.38 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 19164928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).