2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid

C16H15N5O4S — CID 120697861

IUPAC2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C23CCC(=O)N2c2ccccc2S3)nn1
InChIInChI=1S/C16H15N5O4S/c22-13-5-6-16(21(13)11-3-1-2-4-12(11)26-16)15(25)17-7-10-8-20(19-18-10)9-14(23)24/h1-4,8H,5-7,9H2,(H,17,25)(H,23,24)
InChIKeyBKAXDBDHJCDHMF-UHFFFAOYSA-N
MW373.39 g/mol
LogP0.61
Rot. Bonds5

About 2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120697861) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID120697861
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C23CCC(=O)N2c2ccccc2S3)nn1
InChIInChI=1S/C16H15N5O4S/c22-13-5-6-16(21(13)11-3-1-2-4-12(11)26-16)15(25)17-7-10-8-20(19-18-10)9-14(23)24/h1-4,8H,5-7,9H2,(H,17,25)(H,23,24)
InChIKeyBKAXDBDHJCDHMF-UHFFFAOYSA-N
XLogP0.61
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-oxo-N-propyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924795
7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid
CID 120524064
(3aS)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 97185944
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573763
2-[4-[[(1-phenylcyclobutanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698595
2-[4-[[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698564
2-[4-[[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698426
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458075
(3aS)-N-[2-(cyclohexylamino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52500967
2-[4-[[[1-(aminomethyl)cyclopentanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458126
2-[4-[[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698334

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid (CID 120697861) is 2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)C23CCC(=O)N2c2ccccc2S3)nn1.
What is the InChIKey of 2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is BKAXDBDHJCDHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c22-13-5-6-16(21(13)11-3-1-2-4-12(11)26-16)15(25)17-7-10-8-20(19-18-10)9-14(23)24/h1-4,8H,5-7,9H2,(H,17,25)(H,23,24).
What are the key properties of 2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 373.39 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120697861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).