N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide

C21H17N3O4S — CID 9232631

IUPACN-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(-c3nc4ccccc4s3)o2)cc1OC
InChIInChI=1S/C21H17N3O4S/c1-26-16-9-7-13(11-18(16)27-2)20(25)24-22-12-14-8-10-17(28-14)21-23-15-5-3-4-6-19(15)29-21/h3-12H,1-2H3,(H,24,25)/b22-12-
InChIKeyKHGAXJSMQOVSGH-UUYOSTAYSA-N
MW407.45 g/mol
LogP4.34
Rot. Bonds6

About N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide

N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 9232631) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide
PubChem CID9232631
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(-c3nc4ccccc4s3)o2)cc1OC
InChIInChI=1S/C21H17N3O4S/c1-26-16-9-7-13(11-18(16)27-2)20(25)24-22-12-14-8-10-17(28-14)21-23-15-5-3-4-6-19(15)29-21/h3-12H,1-2H3,(H,24,25)/b22-12-
InChIKeyKHGAXJSMQOVSGH-UUYOSTAYSA-N
XLogP4.34
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 9014926
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
5-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 9083262
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55485370
4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide
CID 118730275
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121360
3,4-dimethoxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391704
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(tert-butylsulfamoyl)-4-methoxybenzamide
CID 55489899
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3298136
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111064315

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide (CID 9232631) is N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/N=C\c2ccc(-c3nc4ccccc4s3)o2)cc1OC.
What is the InChIKey of N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is KHGAXJSMQOVSGH-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-26-16-9-7-13(11-18(16)27-2)20(25)24-22-12-14-8-10-17(28-14)21-23-15-5-3-4-6-19(15)29-21/h3-12H,1-2H3,(H,24,25)/b22-12-.
What are the key properties of N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide?
N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 407.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 9232631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).