2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C20H14N4O4S2 — CID 6196621

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H14N4O4S2/c25-19(12-29-20-22-16-6-1-2-7-18(16)30-20)23-21-11-15-8-9-17(28-15)13-4-3-5-14(10-13)24(26)27/h1-11H,12H2,(H,23,25)/b21-11-
InChIKeyKKMBOPTVJLOXAX-NHDPSOOVSA-N
MW438.49 g/mol
LogP4.71
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 6196621) has the molecular formula C20H14N4O4S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID6196621
Molecular FormulaC20H14N4O4S2
Molecular Weight438.49 g/mol
Exact Mass438.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C20H14N4O4S2/c25-19(12-29-20-22-16-6-1-2-7-18(16)30-20)23-21-11-15-8-9-17(28-15)13-4-3-5-14(10-13)24(26)27/h1-11H,12H2,(H,23,25)/b21-11-
InChIKeyKKMBOPTVJLOXAX-NHDPSOOVSA-N
XLogP4.71
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(5-phenylfuran-2-yl)methylideneamino]acetamide
CID 4709951
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(4-cyanophenyl)furan-2-yl]methylideneamino]acetamide
CID 3271810
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6996693
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 3259783
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735
2-naphthalen-2-yloxy-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1237523
5-nitro-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6299244
5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 5200659
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9358696
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 136842706
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 46502215

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 6196621) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is KKMBOPTVJLOXAX-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H14N4O4S2/c25-19(12-29-20-22-16-6-1-2-7-18(16)30-20)23-21-11-15-8-9-17(28-15)13-4-3-5-14(10-13)24(26)27/h1-11H,12H2,(H,23,25)/b21-11-.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 438.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 6196621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).