formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate

C16H17N5O5S — CID 155940728

IUPACformic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2sc(N)nc2c1.O=CO
InChIInChI=1S/C15H15N5O3S.CH2O2/c1-23-14(22)11(5-9-6-17-7-18-9)19-13(21)8-2-3-12-10(4-8)20-15(16)24-12;2-1-3/h2-4,6-7,11H,5H2,1H3,(H2,16,20)(H,17,18)(H,19,21);1H,(H,2,3)/t11-;/m0./s1
InChIKeyYYVBMECQDSZBTR-MERQFXBCSA-N
MW391.41 g/mol
LogP0.82
Rot. Bonds5

About formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate

formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 155940728) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Nameformic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID155940728
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Nameformic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2sc(N)nc2c1.O=CO
InChIInChI=1S/C15H15N5O3S.CH2O2/c1-23-14(22)11(5-9-6-17-7-18-9)19-13(21)8-2-3-12-10(4-8)20-15(16)24-12;2-1-3/h2-4,6-7,11H,5H2,1H3,(H2,16,20)(H,17,18)(H,19,21);1H,(H,2,3)/t11-;/m0./s1
InChIKeyYYVBMECQDSZBTR-MERQFXBCSA-N
XLogP0.82
TPSA160.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 155940728) is formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2sc(N)nc2c1.O=CO.
What is the InChIKey of formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is YYVBMECQDSZBTR-MERQFXBCSA-N. The full InChI is InChI=1S/C15H15N5O3S.CH2O2/c1-23-14(22)11(5-9-6-17-7-18-9)19-13(21)8-2-3-12-10(4-8)20-15(16)24-12;2-1-3/h2-4,6-7,11H,5H2,1H3,(H2,16,20)(H,17,18)(H,19,21);1H,(H,2,3)/t11-;/m0./s1.
What are the key properties of formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate?
formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 391.41 g/mol, XLogP of 0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl (2S)-2-[(2-amino-1,3-benzothiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 155940728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).