4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide

C19H20N4O3S2 — CID 9308606

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O3S2/c24-18(21-12-11-20-14-7-9-15(10-8-14)23(25)26)6-3-13-27-19-22-16-4-1-2-5-17(16)28-19/h1-2,4-5,7-10,20H,3,6,11-13H2,(H,21,24)
InChIKeyNCLKALSPYOZJED-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.31
Rot. Bonds10

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide (PubChem CID 9308606) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide
PubChem CID9308606
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N4O3S2/c24-18(21-12-11-20-14-7-9-15(10-8-14)23(25)26)6-3-13-27-19-22-16-4-1-2-5-17(16)28-19/h1-2,4-5,7-10,20H,3,6,11-13H2,(H,21,24)
InChIKeyNCLKALSPYOZJED-UHFFFAOYSA-N
XLogP4.31
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide
CID 23152123
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 9081806
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide (CID 9308606) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide is O=C(CCCSc1nc2ccccc2s1)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide?
The InChIKey is NCLKALSPYOZJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c24-18(21-12-11-20-14-7-9-15(10-8-14)23(25)26)6-3-13-27-19-22-16-4-1-2-5-17(16)28-19/h1-2,4-5,7-10,20H,3,6,11-13H2,(H,21,24).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide has a molecular weight of 416.53 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-nitroanilino)ethyl]butanamide is sourced from PubChem (CID 9308606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).