3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H15N3O6S3 — CID 144890152

IUPAC3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(COc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)CSC2CC(=O)N12
InChIInChI=1S/C19H15N3O6S3/c23-13-4-14-22(13)15(19(26)27)8(6-29-14)5-28-9-1-2-10-12(3-9)31-17(20-10)16-21-11(7-30-16)18(24)25/h1-3,11,14H,4-7H2,(H,24,25)(H,26,27)
InChIKeyPBRWAHINCKAYTG-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.27
Rot. Bonds6

About 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 144890152) has the molecular formula C19H15N3O6S3 and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID144890152
Molecular FormulaC19H15N3O6S3
Molecular Weight477.55 g/mol
Exact Mass477.01
IUPAC Name3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(COc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)CSC2CC(=O)N12
InChIInChI=1S/C19H15N3O6S3/c23-13-4-14-22(13)15(19(26)27)8(6-29-14)5-28-9-1-2-10-12(3-9)31-17(20-10)16-21-11(7-30-16)18(24)25/h1-3,11,14H,4-7H2,(H,24,25)(H,26,27)
InChIKeyPBRWAHINCKAYTG-UHFFFAOYSA-N
XLogP2.27
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-7-(4-methylphenyl)sulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123186221
(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-(6-phosphanyloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155715648
2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 68636978
3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
CID 175610854
1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425998
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135207836
2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859445
(4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 71292538
(4S)-2-[6-[[4-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 71292640
(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 167282291
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 144890152) is 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(COc2ccc3nc(C4=NC(C(=O)O)CS4)sc3c2)CSC2CC(=O)N12.
What is the InChIKey of 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PBRWAHINCKAYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S3/c23-13-4-14-22(13)15(19(26)27)8(6-29-14)5-28-9-1-2-10-12(3-9)31-17(20-10)16-21-11(7-30-16)18(24)25/h1-3,11,14H,4-7H2,(H,24,25)(H,26,27).
What are the key properties of 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 477.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 144890152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).