(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide

C17H16N4O3S — CID 135811949

IUPAC(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)N/N=C/c1cccc(O)c1O
InChIInChI=1S/C17H16N4O3S/c1-10(19-17-20-12-6-2-3-8-14(12)25-17)16(24)21-18-9-11-5-4-7-13(22)15(11)23/h2-10,22-23H,1H3,(H,19,20)(H,21,24)/b18-9+/t10-/m0/s1
InChIKeyWKDPZKKPIIBKNC-NTOSSWPYSA-N
MW356.41 g/mol
LogP2.66
Rot. Bonds5

About (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide

(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide (PubChem CID 135811949) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide
PubChem CID135811949
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)N/N=C/c1cccc(O)c1O
InChIInChI=1S/C17H16N4O3S/c1-10(19-17-20-12-6-2-3-8-14(12)25-17)16(24)21-18-9-11-5-4-7-13(22)15(11)23/h2-10,22-23H,1H3,(H,19,20)(H,21,24)/b18-9+/t10-/m0/s1
InChIKeyWKDPZKKPIIBKNC-NTOSSWPYSA-N
XLogP2.66
TPSA106.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811904
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811905
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135811914
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide
CID 9398347
N-(1,3-benzothiazol-2-yl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]oxamide
CID 135822245
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2863759
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
CID 154801902

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide (CID 135811949) is (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide is C[C@H](Nc1nc2ccccc2s1)C(=O)N/N=C/c1cccc(O)c1O.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide?
The InChIKey is WKDPZKKPIIBKNC-NTOSSWPYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-10(19-17-20-12-6-2-3-8-14(12)25-17)16(24)21-18-9-11-5-4-7-13(22)15(11)23/h2-10,22-23H,1H3,(H,19,20)(H,21,24)/b18-9+/t10-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide?
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide has a molecular weight of 356.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135811949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).