N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C18H15BrClN3O3S — CID 55960303

IUPACN-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H15BrClN3O3S/c19-10-1-4-12(5-2-10)22-17(25)9-21-16(24)8-15-18(26)23-13-7-11(20)3-6-14(13)27-15/h1-7,15H,8-9H2,(H,21,24)(H,22,25)(H,23,26)
InChIKeyVHZMXARHMYKJQQ-UHFFFAOYSA-N
MW468.76 g/mol
LogP3.66
Rot. Bonds5

About N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 55960303) has the molecular formula C18H15BrClN3O3S and a molecular weight of 468.76 g/mol. Its IUPAC name is N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID55960303
Molecular FormulaC18H15BrClN3O3S
Molecular Weight468.76 g/mol
Exact Mass466.97
IUPAC NameN-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H15BrClN3O3S/c19-10-1-4-12(5-2-10)22-17(25)9-21-16(24)8-15-18(26)23-13-7-11(20)3-6-14(13)27-15/h1-7,15H,8-9H2,(H,21,24)(H,22,25)(H,23,26)
InChIKeyVHZMXARHMYKJQQ-UHFFFAOYSA-N
XLogP3.66
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.76
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-nitrophenyl)acetamide
CID 7220977
N-(4-bromophenyl)-2-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 23935855
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-fluorophenyl)acetamide
CID 51284892
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]acetamide
CID 17493187
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(cyclobutylmethyl)acetamide
CID 51078953
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
3-[[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]-N,N-diethylbenzamide
CID 32824641
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 40953171
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55434606

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 55960303) is N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is O=C(CC1Sc2ccc(Cl)cc2NC1=O)NCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is VHZMXARHMYKJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O3S/c19-10-1-4-12(5-2-10)22-17(25)9-21-16(24)8-15-18(26)23-13-7-11(20)3-6-14(13)27-15/h1-7,15H,8-9H2,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 468.76 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromoanilino)-2-oxoethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 55960303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).