N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C20H15ClN4O5S — CID 4678981

IUPACN-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESC=CC(=CC=C(C)Cl)c1csc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)n1
InChIInChI=1S/C20H15ClN4O5S/c1-3-12(5-4-11(2)21)16-10-31-20(22-16)23-17(26)9-24-18(27)14-7-6-13(25(29)30)8-15(14)19(24)28/h3-8,10H,1,9H2,2H3,(H,22,23,26)
InChIKeyKXBQZFRUNZAZIG-UHFFFAOYSA-N
MW458.88 g/mol
LogP4.00
Rot. Bonds7

About N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 4678981) has the molecular formula C20H15ClN4O5S and a molecular weight of 458.88 g/mol. Its IUPAC name is N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID4678981
Molecular FormulaC20H15ClN4O5S
Molecular Weight458.88 g/mol
Exact Mass458.05
IUPAC NameN-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESC=CC(=CC=C(C)Cl)c1csc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)n1
InChIInChI=1S/C20H15ClN4O5S/c1-3-12(5-4-11(2)21)16-10-31-20(22-16)23-17(26)9-24-18(27)14-7-6-13(25(29)30)8-15(14)19(24)28/h3-8,10H,1,9H2,2H3,(H,22,23,26)
InChIKeyKXBQZFRUNZAZIG-UHFFFAOYSA-N
XLogP4.00
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.00
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108737178
4-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanamide
CID 108742114
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
N-(5-chloro-2-pyridinyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1255270
N-(5-chloro-2-fluorophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8820768
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 23731798
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate
CID 17341865
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886
N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2414610

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 4678981) is N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is C=CC(=CC=C(C)Cl)c1csc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)n1.
What is the InChIKey of N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is KXBQZFRUNZAZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O5S/c1-3-12(5-4-11(2)21)16-10-31-20(22-16)23-17(26)9-24-18(27)14-7-6-13(25(29)30)8-15(14)19(24)28/h3-8,10H,1,9H2,2H3,(H,22,23,26).
What are the key properties of N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 458.88 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 4678981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).