N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide

C10H9BrN2O2S — CID 115193305

IUPACN-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide
SMILESCC1Sc2ccc(NC(=O)Br)cc2NC1=O
InChIInChI=1S/C10H9BrN2O2S/c1-5-9(14)13-7-4-6(12-10(11)15)2-3-8(7)16-5/h2-5H,1H3,(H,12,15)(H,13,14)
InChIKeyKDKRCMOKSADTDA-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.05
Rot. Bonds1

About N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide

N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide (PubChem CID 115193305) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide.

Molecular Properties

Compound NameN-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide
PubChem CID115193305
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC NameN-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide
SMILESCC1Sc2ccc(NC(=O)Br)cc2NC1=O
InChIInChI=1S/C10H9BrN2O2S/c1-5-9(14)13-7-4-6(12-10(11)15)2-3-8(7)16-5/h2-5H,1H3,(H,12,15)(H,13,14)
InChIKeyKDKRCMOKSADTDA-UHFFFAOYSA-N
XLogP3.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 82499331
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 110778816
N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-thiazolidine-4-carboxamide
CID 110793157
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
benzyl N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamate
CID 110778827
(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26683762
6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one
CID 115207285
2-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 134019707
N,N,2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42886140
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
(2R)-2-methyl-3-oxo-N-(4-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 40791310
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide?
The IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide (CID 115193305) is N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide.
What is the SMILES notation for N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide?
The canonical SMILES for N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide is CC1Sc2ccc(NC(=O)Br)cc2NC1=O.
What is the InChIKey of N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide?
The InChIKey is KDKRCMOKSADTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c1-5-9(14)13-7-4-6(12-10(11)15)2-3-8(7)16-5/h2-5H,1H3,(H,12,15)(H,13,14).
What are the key properties of N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide?
N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide has a molecular weight of 301.17 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide is sourced from PubChem (CID 115193305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).