N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide

C22H16N4O4S2 — CID 3430355

IUPACN-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NN=Cc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O4S2/c27-21(14-30-16-6-2-1-3-7-16)25-23-13-15-10-11-20(18(12-15)26(28)29)32-22-24-17-8-4-5-9-19(17)31-22/h1-13H,14H2,(H,25,27)
InChIKeyFIDZFGMOKGBWJF-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.88
Rot. Bonds8

About N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide

N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide (PubChem CID 3430355) has the molecular formula C22H16N4O4S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
PubChem CID3430355
Molecular FormulaC22H16N4O4S2
Molecular Weight464.53 g/mol
Exact Mass464.06
IUPAC NameN-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NN=Cc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O4S2/c27-21(14-30-16-6-2-1-3-7-16)25-23-13-15-10-11-20(18(12-15)26(28)29)32-22-24-17-8-4-5-9-19(17)31-22/h1-13H,14H2,(H,25,27)
InChIKeyFIDZFGMOKGBWJF-UHFFFAOYSA-N
XLogP4.88
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.88
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

N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 3894579
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 136699135
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9358696
2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-benzylacetamide
CID 3912192
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 19165668
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine
CID 6034265
2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 99654998
2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide
CID 126126404
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
N-[(E)-[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylideneamino]furan-2-carboxamide
CID 6863404
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9031064

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide (CID 3430355) is N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide is O=C(COc1ccccc1)NN=Cc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide?
The InChIKey is FIDZFGMOKGBWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S2/c27-21(14-30-16-6-2-1-3-7-16)25-23-13-15-10-11-20(18(12-15)26(28)29)32-22-24-17-8-4-5-9-19(17)31-22/h1-13H,14H2,(H,25,27).
What are the key properties of N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide?
N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide has a molecular weight of 464.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide is sourced from PubChem (CID 3430355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).