(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide

C17H16N4O2S — CID 135811905

IUPAC(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
SMILESC[C@@H](Nc1nc2ccccc2s1)C(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C17H16N4O2S/c1-11(19-17-20-13-7-3-5-9-15(13)24-17)16(23)21-18-10-12-6-2-4-8-14(12)22/h2-11,22H,1H3,(H,19,20)(H,21,23)/b18-10+/t11-/m1/s1
InChIKeyHPJVVYOQAICDQV-VDCVXVNISA-N
MW340.41 g/mol
LogP2.95
Rot. Bonds5

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

(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135811905) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135811905
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
SMILESC[C@@H](Nc1nc2ccccc2s1)C(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C17H16N4O2S/c1-11(19-17-20-13-7-3-5-9-15(13)24-17)16(23)21-18-10-12-6-2-4-8-14(12)22/h2-11,22H,1H3,(H,19,20)(H,21,23)/b18-10+/t11-/m1/s1
InChIKeyHPJVVYOQAICDQV-VDCVXVNISA-N
XLogP2.95
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide
CID 135811949
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135811914
N-(1,3-benzothiazol-2-yl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]oxamide
CID 135822245
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide
CID 9398347
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135782013
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136705939
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135782070
2-(4-chloroanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135821532
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide (CID 135811905) is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide is C[C@@H](Nc1nc2ccccc2s1)C(=O)N/N=C/c1ccccc1O.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is HPJVVYOQAICDQV-VDCVXVNISA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-11(19-17-20-13-7-3-5-9-15(13)24-17)16(23)21-18-10-12-6-2-4-8-14(12)22/h2-11,22H,1H3,(H,19,20)(H,21,23)/b18-10+/t11-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 340.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135811905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).