[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

C21H17N3O6S3 — CID 25037242

IUPAC[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCOc1ccc2nc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1
InChIInChI=1S/C21H17N3O6S3/c1-29-15-8-9-16-17(11-15)32-21(22-16)23-18(25)12-30-20(26)13-4-6-14(7-5-13)24-33(27,28)19-3-2-10-31-19/h2-11,24H,12H2,1H3,(H,22,23,25)
InChIKeyMULRMLFXVSWRHX-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.96
Rot. Bonds8

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25037242) has the molecular formula C21H17N3O6S3 and a molecular weight of 503.58 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID25037242
Molecular FormulaC21H17N3O6S3
Molecular Weight503.58 g/mol
Exact Mass503.03
IUPAC Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESCOc1ccc2nc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1
InChIInChI=1S/C21H17N3O6S3/c1-29-15-8-9-16-17(11-15)32-21(22-16)23-18(25)12-30-20(26)13-4-6-14(7-5-13)24-33(27,28)19-3-2-10-31-19/h2-11,24H,12H2,1H3,(H,22,23,25)
InChIKeyMULRMLFXVSWRHX-UHFFFAOYSA-N
XLogP3.96
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 25040309
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 3952419
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2361630
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23831468
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23859848
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25046956
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2455569
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25037277
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 23742164
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23986669
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 25037242) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is COc1ccc2nc(NC(=O)COC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1.
What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is MULRMLFXVSWRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S3/c1-29-15-8-9-16-17(11-15)32-21(22-16)23-18(25)12-30-20(26)13-4-6-14(7-5-13)24-33(27,28)19-3-2-10-31-19/h2-11,24H,12H2,1H3,(H,22,23,25).
What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 503.58 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25037242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).