N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide

C20H20N4O4S2 — CID 2951620

IUPACN-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide
SMILESCCC(=O)Nc1ccc2nc(SC(CC)C(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C20H20N4O4S2/c1-3-16(19(26)22-12-6-5-7-14(10-12)24(27)28)29-20-23-15-9-8-13(11-17(15)30-20)21-18(25)4-2/h5-11,16H,3-4H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyHLHMYJQROATOGE-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.06
Rot. Bonds8

About N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide

N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide (PubChem CID 2951620) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide
PubChem CID2951620
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide
SMILESCCC(=O)Nc1ccc2nc(SC(CC)C(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C20H20N4O4S2/c1-3-16(19(26)22-12-6-5-7-14(10-12)24(27)28)29-20-23-15-9-8-13(11-17(15)30-20)21-18(25)4-2/h5-11,16H,3-4H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyHLHMYJQROATOGE-UHFFFAOYSA-N
XLogP5.06
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23997863
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 42223970
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854281
N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
CID 3151291
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide
CID 21371577
(2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
CID 1077051
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
CID 2179436
N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854368
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide?
The IUPAC name of N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide (CID 2951620) is N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide is CCC(=O)Nc1ccc2nc(SC(CC)C(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide?
The InChIKey is HLHMYJQROATOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-3-16(19(26)22-12-6-5-7-14(10-12)24(27)28)29-20-23-15-9-8-13(11-17(15)30-20)21-18(25)4-2/h5-11,16H,3-4H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide?
N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide has a molecular weight of 444.54 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 2951620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).