N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C20H14N4O5S2 — CID 3434453

IUPACN-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1)NC1CC1
InChIInChI=1S/C20H14N4O5S2/c25-17(21-10-1-2-10)9-30-20-22-15-6-4-11(8-16(15)31-20)23-18(26)13-5-3-12(24(28)29)7-14(13)19(23)27/h3-8,10H,1-2,9H2,(H,21,25)
InChIKeyMOGBNJGGWRICER-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.38
Rot. Bonds6

About N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 3434453) has the molecular formula C20H14N4O5S2 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID3434453
Molecular FormulaC20H14N4O5S2
Molecular Weight454.49 g/mol
Exact Mass454.04
IUPAC NameN-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1)NC1CC1
InChIInChI=1S/C20H14N4O5S2/c25-17(21-10-1-2-10)9-30-20-22-15-6-4-11(8-16(15)31-20)23-18(26)13-5-3-12(24(28)29)7-14(13)19(23)27/h3-8,10H,1-2,9H2,(H,21,25)
InChIKeyMOGBNJGGWRICER-UHFFFAOYSA-N
XLogP3.38
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 2261616
N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 23767207
N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854277
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 126343342
2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 126344062
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23967279
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7854209
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916342
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 3434453) is N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2s1)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is MOGBNJGGWRICER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O5S2/c25-17(21-10-1-2-10)9-30-20-22-15-6-4-11(8-16(15)31-20)23-18(26)13-5-3-12(24(28)29)7-14(13)19(23)27/h3-8,10H,1-2,9H2,(H,21,25).
What are the key properties of N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 454.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3434453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).