N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide

C25H25N5O6S — CID 6120214

IUPACN-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide
SMILESCC(C)(C)NC(=O)CCN(/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C25H25N5O6S/c1-25(2,3)27-23(31)14-15-29(24-20-6-4-5-7-22(20)37(34,35)28-24)26-16-19-12-13-21(36-19)17-8-10-18(11-9-17)30(32)33/h4-13,16H,14-15H2,1-3H3,(H,27,31)/b26-16-
InChIKeyBCGJZUUHMDJTIM-QQXSKIMKSA-N
MW523.57 g/mol
LogP3.94
Rot. Bonds7

About N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide

N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide (PubChem CID 6120214) has the molecular formula C25H25N5O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide
PubChem CID6120214
Molecular FormulaC25H25N5O6S
Molecular Weight523.57 g/mol
Exact Mass523.15
IUPAC NameN-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide
SMILESCC(C)(C)NC(=O)CCN(/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C25H25N5O6S/c1-25(2,3)27-23(31)14-15-29(24-20-6-4-5-7-22(20)37(34,35)28-24)26-16-19-12-13-21(36-19)17-8-10-18(11-9-17)30(32)33/h4-13,16H,14-15H2,1-3H3,(H,27,31)/b26-16-
InChIKeyBCGJZUUHMDJTIM-QQXSKIMKSA-N
XLogP3.94
TPSA147.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.94
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

3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide
CID 3291229
2-[[(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 3665039
2-(2-nitrophenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6871801
2-(4-tert-butylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6898636
2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3948367
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
N-methyl-N-[(5-methylfuran-2-yl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 4614007
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridine-3-carboxamide
CID 5414471
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
N-[2-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 171980358
3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
CID 21229803
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide?
The IUPAC name of N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide (CID 6120214) is N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide?
The canonical SMILES for N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide is CC(C)(C)NC(=O)CCN(/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide?
The InChIKey is BCGJZUUHMDJTIM-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H25N5O6S/c1-25(2,3)27-23(31)14-15-29(24-20-6-4-5-7-22(20)37(34,35)28-24)26-16-19-12-13-21(36-19)17-8-10-18(11-9-17)30(32)33/h4-13,16H,14-15H2,1-3H3,(H,27,31)/b26-16-.
What are the key properties of N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide?
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide has a molecular weight of 523.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide is sourced from PubChem (CID 6120214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).