2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C18H13N3O7S3 — CID 121429602

IUPAC2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1
InChIInChI=1S/C18H13N3O7S3/c1-9-3-2-4-13(21(24)25)15(9)31(26,27)28-10-5-6-11-14(7-10)30-17(19-11)16-20-12(8-29-16)18(22)23/h2-7,12H,8H2,1H3,(H,22,23)
InChIKeyLNKQHJFEGAHYKG-UHFFFAOYSA-N
MW479.52 g/mol
LogP3.23
Rot. Bonds6

About 2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 121429602) has the molecular formula C18H13N3O7S3 and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID121429602
Molecular FormulaC18H13N3O7S3
Molecular Weight479.52 g/mol
Exact Mass478.99
IUPAC Name2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1
InChIInChI=1S/C18H13N3O7S3/c1-9-3-2-4-13(21(24)25)15(9)31(26,27)28-10-5-6-11-14(7-10)30-17(19-11)16-20-12(8-29-16)18(22)23/h2-7,12H,8H2,1H3,(H,22,23)
InChIKeyLNKQHJFEGAHYKG-UHFFFAOYSA-N
XLogP3.23
TPSA149.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 5-methyl-2-nitrobenzenesulfonate
CID 121425973
2-(6-phosphanyloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155715648
[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl] 4-methyl-2-nitrobenzenesulfonate
CID 87070312
(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859459
2-[7-(4-nitrophenyl)sulfonyloxybenzo[g][1,3]benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 86281582
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135207836
2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 146168249
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 58797784
(4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 138518438
(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 167282291
(4S)-2-[6-[3-(4-acetyloxyphenyl)propyl]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 90436188

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 121429602) is 2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Oc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1.
What is the InChIKey of 2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is LNKQHJFEGAHYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O7S3/c1-9-3-2-4-13(21(24)25)15(9)31(26,27)28-10-5-6-11-14(7-10)30-17(19-11)16-20-12(8-29-16)18(22)23/h2-7,12H,8H2,1H3,(H,22,23).
What are the key properties of 2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 479.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methyl-6-nitrophenyl)sulfonyloxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121429602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).