methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

C15H13N3O5S — CID 671655

IUPACmethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C15H13N3O5S/c1-23-14(22)8-2-3-9-10(6-8)24-15(16-9)17-11(19)7-18-12(20)4-5-13(18)21/h2-3,6H,4-5,7H2,1H3,(H,16,17,19)
InChIKeyVSYJWVYICLCLAP-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.17
Rot. Bonds4

About methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 671655) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID671655
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Namemethyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1
InChIInChI=1S/C15H13N3O5S/c1-23-14(22)8-2-3-9-10(6-8)24-15(16-9)17-11(19)7-18-12(20)4-5-13(18)21/h2-3,6H,4-5,7H2,1H3,(H,16,17,19)
InChIKeyVSYJWVYICLCLAP-UHFFFAOYSA-N
XLogP1.17
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
2-Aminobenzothiazole deriv., 2
CID 829035
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
methyl 2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-1,3-benzothiazole-6-carboxylate
CID 22861511
Diethyl 2-({[6-(ethoxycarbonyl)-1,3-benzothiazol-2-yl]amino}methylidene)malonate
CID 2727425
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Ethyl 2-{[1-(acetylamino)-2,2,2-trifluoro-1-(methoxycarbonyl)ethyl]amino}-1,3-benzothiazole-6-carboxylate
CID 629191
Methyl 2-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3668243
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 7110073
Methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 12006093
2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)-ethylamino]-1,3-benzothiazole-6-carboxylic acid
CID 148100605

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 671655) is methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)CN3C(=O)CCC3=O)sc2c1.
What is the InChIKey of methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is VSYJWVYICLCLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-23-14(22)8-2-3-9-10(6-8)24-15(16-9)17-11(19)7-18-12(20)4-5-13(18)21/h2-3,6H,4-5,7H2,1H3,(H,16,17,19).
What are the key properties of methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 347.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 671655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).