2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid

C19H17N3O3S2 — CID 27522233

IUPAC2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\NC(=O)[C@@H](C)Sc1nc2ccccc2s1)c1ccccc1C(=O)O
InChIInChI=1S/C19H17N3O3S2/c1-11(13-7-3-4-8-14(13)18(24)25)21-22-17(23)12(2)26-19-20-15-9-5-6-10-16(15)27-19/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/b21-11+/t12-/m1/s1
InChIKeyVGKSUQIILBLKRY-KIHMUJGBSA-N
MW399.50 g/mol
LogP4.02
Rot. Bonds6

About 2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid

2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid (PubChem CID 27522233) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid
PubChem CID27522233
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid
SMILESC/C(=N\NC(=O)[C@@H](C)Sc1nc2ccccc2s1)c1ccccc1C(=O)O
InChIInChI=1S/C19H17N3O3S2/c1-11(13-7-3-4-8-14(13)18(24)25)21-22-17(23)12(2)26-19-20-15-9-5-6-10-16(15)27-19/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/b21-11+/t12-/m1/s1
InChIKeyVGKSUQIILBLKRY-KIHMUJGBSA-N
XLogP4.02
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 4230731
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methylphenyl)methylideneamino]propanamide
CID 86771762
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136668271
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135624586
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46610269
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-phenylpropan-2-ylideneamino)butanamide
CID 129441301

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid?
The IUPAC name of 2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid (CID 27522233) is 2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid.
What is the SMILES notation for 2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid?
The canonical SMILES for 2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid is C/C(=N\NC(=O)[C@@H](C)Sc1nc2ccccc2s1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid?
The InChIKey is VGKSUQIILBLKRY-KIHMUJGBSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-11(13-7-3-4-8-14(13)18(24)25)21-22-17(23)12(2)26-19-20-15-9-5-6-10-16(15)27-19/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/b21-11+/t12-/m1/s1.
What are the key properties of 2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid?
2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid has a molecular weight of 399.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-C-methylcarbonimidoyl]benzoic acid is sourced from PubChem (CID 27522233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).