3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione

C15H11BrN2O3S2 — CID 132555315

IUPAC3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
SMILESO=[N+]([O-])c1ccc2c(c1)C(O)N(Cc1ccccc1Br)C(=S)S2
InChIInChI=1S/C15H11BrN2O3S2/c16-12-4-2-1-3-9(12)8-17-14(19)11-7-10(18(20)21)5-6-13(11)23-15(17)22/h1-7,14,19H,8H2
InChIKeyPPRZPZNIQMGUEY-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.24
Rot. Bonds3

About 3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione

3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione (PubChem CID 132555315) has the molecular formula C15H11BrN2O3S2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
PubChem CID132555315
Molecular FormulaC15H11BrN2O3S2
Molecular Weight411.30 g/mol
Exact Mass409.94
IUPAC Name3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
SMILESO=[N+]([O-])c1ccc2c(c1)C(O)N(Cc1ccccc1Br)C(=S)S2
InChIInChI=1S/C15H11BrN2O3S2/c16-12-4-2-1-3-9(12)8-17-14(19)11-7-10(18(20)21)5-6-13(11)23-15(17)22/h1-7,14,19H,8H2
InChIKeyPPRZPZNIQMGUEY-UHFFFAOYSA-N
XLogP4.24
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione
CID 132555313
3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
CID 132555316
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
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(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate
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N-[(2-bromophenyl)methyl]-4-nitroaniline
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(9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol
CID 126279189
2-[(2-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 82805071
3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
CID 141210999
2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide
CID 175587812
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 61401551

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione?
The IUPAC name of 3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione (CID 132555315) is 3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione is O=[N+]([O-])c1ccc2c(c1)C(O)N(Cc1ccccc1Br)C(=S)S2.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione?
The InChIKey is PPRZPZNIQMGUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3S2/c16-12-4-2-1-3-9(12)8-17-14(19)11-7-10(18(20)21)5-6-13(11)23-15(17)22/h1-7,14,19H,8H2.
What are the key properties of 3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione?
3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione has a molecular weight of 411.30 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione is sourced from PubChem (CID 132555315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).