N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide

C17H14N4O4S — CID 3733845

IUPACN-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide
SMILESCOc1ccc(C=NNC(=O)C(=O)Nc2nc3ccccc3s2)cc1O
InChIInChI=1S/C17H14N4O4S/c1-25-13-7-6-10(8-12(13)22)9-18-21-16(24)15(23)20-17-19-11-4-2-3-5-14(11)26-17/h2-9,22H,1H3,(H,21,24)(H,19,20,23)
InChIKeyPDXDEJLRPNVRLC-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.10
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide

N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide (PubChem CID 3733845) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide
PubChem CID3733845
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide
SMILESCOc1ccc(C=NNC(=O)C(=O)Nc2nc3ccccc3s2)cc1O
InChIInChI=1S/C17H14N4O4S/c1-25-13-7-6-10(8-12(13)22)9-18-21-16(24)15(23)20-17-19-11-4-2-3-5-14(11)26-17/h2-9,22H,1H3,(H,21,24)(H,19,20,23)
InChIKeyPDXDEJLRPNVRLC-UHFFFAOYSA-N
XLogP2.10
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N-(1,3-benzothiazol-2-yl)-N'-[(2,4-dimethoxyphenyl)methylideneamino]oxamide
CID 3692381
N-(1,3-benzothiazol-2-yl)-N'-[(E)-(2-hydroxyphenyl)methylideneamino]oxamide
CID 135822245
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 3462683
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510775
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 136508307
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 89469656
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 8979484
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-methylbenzamide
CID 772813
N'-[(4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 3615821
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide (CID 3733845) is N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide is COc1ccc(C=NNC(=O)C(=O)Nc2nc3ccccc3s2)cc1O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide?
The InChIKey is PDXDEJLRPNVRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-25-13-7-6-10(8-12(13)22)9-18-21-16(24)15(23)20-17-19-11-4-2-3-5-14(11)26-17/h2-9,22H,1H3,(H,21,24)(H,19,20,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide?
N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide has a molecular weight of 370.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N'-[(3-hydroxy-4-methoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 3733845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).