2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide

C21H16N4O5S2 — CID 4623499

IUPAC2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)NN=Cc2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)cc1
InChIInChI=1S/C21H16N4O5S2/c1-13-2-5-15(6-3-13)29-12-19(26)24-22-11-16-7-9-20(30-16)32-21-23-17-8-4-14(25(27)28)10-18(17)31-21/h2-11H,12H2,1H3,(H,24,26)
InChIKeyZGDJPCTVPNBSKV-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.79
Rot. Bonds8

About 2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide

2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide (PubChem CID 4623499) has the molecular formula C21H16N4O5S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide
PubChem CID4623499
Molecular FormulaC21H16N4O5S2
Molecular Weight468.52 g/mol
Exact Mass468.06
IUPAC Name2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(OCC(=O)NN=Cc2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)cc1
InChIInChI=1S/C21H16N4O5S2/c1-13-2-5-15(6-3-13)29-12-19(26)24-22-11-16-7-9-20(30-16)32-21-23-17-8-4-14(25(27)28)10-18(17)31-21/h2-11H,12H2,1H3,(H,24,26)
InChIKeyZGDJPCTVPNBSKV-UHFFFAOYSA-N
XLogP4.79
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 46502215
2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 6040520
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
N,N-diethyl-4-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]aniline
CID 3645451
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6196621
N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide
CID 6020464
2-(3,5-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 25247309
2-(4-tert-butylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6898636
2-(3,4-dimethylphenoxy)-N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6868049
N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5441397
2-(2,6-dimethyl-4-nitrophenoxy)-N-[(5-methylfuran-2-yl)methylideneamino]acetamide
CID 834047
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide (CID 4623499) is 2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide is Cc1ccc(OCC(=O)NN=Cc2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide?
The InChIKey is ZGDJPCTVPNBSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S2/c1-13-2-5-15(6-3-13)29-12-19(26)24-22-11-16-7-9-20(30-16)32-21-23-17-8-4-14(25(27)28)10-18(17)31-21/h2-11H,12H2,1H3,(H,24,26).
What are the key properties of 2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide?
2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide has a molecular weight of 468.52 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 4623499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).