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

C16H14N2O4S2 — CID 132555313

IUPAC4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione
SMILESCOc1ccc(CN2C(=S)Sc3ccc([N+](=O)[O-])cc3C2O)cc1
InChIInChI=1S/C16H14N2O4S2/c1-22-12-5-2-10(3-6-12)9-17-15(19)13-8-11(18(20)21)4-7-14(13)24-16(17)23/h2-8,15,19H,9H2,1H3
InChIKeyGFEDXNFZDRFKQL-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.49
Rot. Bonds4

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

4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione (PubChem CID 132555313) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione
PubChem CID132555313
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC Name4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione
SMILESCOc1ccc(CN2C(=S)Sc3ccc([N+](=O)[O-])cc3C2O)cc1
InChIInChI=1S/C16H14N2O4S2/c1-22-12-5-2-10(3-6-12)9-17-15(19)13-8-11(18(20)21)4-7-14(13)24-16(17)23/h2-8,15,19H,9H2,1H3
InChIKeyGFEDXNFZDRFKQL-UHFFFAOYSA-N
XLogP3.49
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 102231019
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
(4-nitrophenyl)methyl 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 5114784
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912238
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408
3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
CID 141210999
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione?
The IUPAC name of 4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione (CID 132555313) is 4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione.
What is the SMILES notation for 4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione?
The canonical SMILES for 4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione is COc1ccc(CN2C(=S)Sc3ccc([N+](=O)[O-])cc3C2O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione?
The InChIKey is GFEDXNFZDRFKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-22-12-5-2-10(3-6-12)9-17-15(19)13-8-11(18(20)21)4-7-14(13)24-16(17)23/h2-8,15,19H,9H2,1H3.
What are the key properties of 4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione?
4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione has a molecular weight of 362.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-methoxyphenyl)methyl]-6-nitro-4H-1,3-benzothiazine-2-thione is sourced from PubChem (CID 132555313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).