N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide

C22H17N3O3S — CID 86577333

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H17N3O3S/c26-21(13-15-7-11-18(12-8-15)25(27)28)23-17-9-5-16(6-10-17)14-22-24-19-3-1-2-4-20(19)29-22/h1-12H,13-14H2,(H,23,26)
InChIKeyOCRIYGRPQVSGSX-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.98
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide (PubChem CID 86577333) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide
PubChem CID86577333
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C22H17N3O3S/c26-21(13-15-7-11-18(12-8-15)25(27)28)23-17-9-5-16(6-10-17)14-22-24-19-3-1-2-4-20(19)29-22/h1-12H,13-14H2,(H,23,26)
InChIKeyOCRIYGRPQVSGSX-UHFFFAOYSA-N
XLogP4.98
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 18279752
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868570
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
CID 36556620
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-cyanobenzamide
CID 8699402
N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 54858330
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 171835845

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide (CID 86577333) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is OCRIYGRPQVSGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-21(13-15-7-11-18(12-8-15)25(27)28)23-17-9-5-16(6-10-17)14-22-24-19-3-1-2-4-20(19)29-22/h1-12H,13-14H2,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 403.46 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 86577333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).