(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid

C18H15NO3S — CID 46371421

IUPAC(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid
SMILESCc1cccc(/C=C2\Sc3ccc(C(=O)O)cc3N(C)C2=O)c1
InChIInChI=1S/C18H15NO3S/c1-11-4-3-5-12(8-11)9-16-17(20)19(2)14-10-13(18(21)22)6-7-15(14)23-16/h3-10H,1-2H3,(H,21,22)/b16-9-
InChIKeyBGTQBYDSXKJWCG-SXGWCWSVSA-N
MW325.39 g/mol
LogP3.80
Rot. Bonds2

About (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid

(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid (PubChem CID 46371421) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid
PubChem CID46371421
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid
SMILESCc1cccc(/C=C2\Sc3ccc(C(=O)O)cc3N(C)C2=O)c1
InChIInChI=1S/C18H15NO3S/c1-11-4-3-5-12(8-11)9-16-17(20)19(2)14-10-13(18(21)22)6-7-15(14)23-16/h3-10H,1-2H3,(H,21,22)/b16-9-
InChIKeyBGTQBYDSXKJWCG-SXGWCWSVSA-N
XLogP3.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986
10-(2-Methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4590670
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
10-(4-Fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4373362
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazine-2-carboxylic acid
CID 45268181
10-(2-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)ethyl)-10H-phenothiazine-2-carboxylic acid
CID 45269070
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazine-2-carboxylic acid
CID 45270750
10-(4-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)butyl)-10H-phenothiazine-2-carboxylic acid
CID 45270753
10-Methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 3459174

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The IUPAC name of (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid (CID 46371421) is (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid is Cc1cccc(/C=C2\Sc3ccc(C(=O)O)cc3N(C)C2=O)c1.
What is the InChIKey of (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
The InChIKey is BGTQBYDSXKJWCG-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11-4-3-5-12(8-11)9-16-17(20)19(2)14-10-13(18(21)22)6-7-15(14)23-16/h3-10H,1-2H3,(H,21,22)/b16-9-.
What are the key properties of (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid?
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 46371421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).