N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide

C21H15BrN4O3S3 — CID 44942479

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)N(/N=C/c1ccc([N+](=O)[O-])s1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H15BrN4O3S3/c22-14-6-8-17-18(12-14)32-21(24-17)25(23-13-16-7-9-20(31-16)26(28)29)19(27)10-11-30-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2/b23-13+
InChIKeyFIXBMEBPANCBOX-YDZHTSKRSA-N
MW547.48 g/mol
LogP6.58
Rot. Bonds8

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide (PubChem CID 44942479) has the molecular formula C21H15BrN4O3S3 and a molecular weight of 547.48 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide
PubChem CID44942479
Molecular FormulaC21H15BrN4O3S3
Molecular Weight547.48 g/mol
Exact Mass545.95
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)N(/N=C/c1ccc([N+](=O)[O-])s1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H15BrN4O3S3/c22-14-6-8-17-18(12-14)32-21(24-17)25(23-13-16-7-9-20(31-16)26(28)29)19(27)10-11-30-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2/b23-13+
InChIKeyFIXBMEBPANCBOX-YDZHTSKRSA-N
XLogP6.58
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 56.58
H-Bond Donors ≤ 50
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

4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44942470
4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44944825
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44942440
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide
CID 44942463
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44942476
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide
CID 44943615
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 44944176
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-phenylsulfanylpropanamide
CID 30708433
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 44943643
4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946121
4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44944887
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946037

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide (CID 44942479) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)N(/N=C/c1ccc([N+](=O)[O-])s1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide?
The InChIKey is FIXBMEBPANCBOX-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H15BrN4O3S3/c22-14-6-8-17-18(12-14)32-21(24-17)25(23-13-16-7-9-20(31-16)26(28)29)19(27)10-11-30-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2/b23-13+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide has a molecular weight of 547.48 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 44942479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).