N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide

C16H12ClN3O5S — CID 40614059

IUPACN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide
SMILESCOc1cc2sc(NC(=O)COc3ccc([N+](=O)[O-])cc3)nc2cc1Cl
InChIInChI=1S/C16H12ClN3O5S/c1-24-13-7-14-12(6-11(13)17)18-16(26-14)19-15(21)8-25-10-4-2-9(3-5-10)20(22)23/h2-7H,8H2,1H3,(H,18,19,21)
InChIKeySAIZXLPCUDRLMZ-UHFFFAOYSA-N
MW393.81 g/mol
LogP3.88
Rot. Bonds6

About N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide

N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide (PubChem CID 40614059) has the molecular formula C16H12ClN3O5S and a molecular weight of 393.81 g/mol. Its IUPAC name is N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide
PubChem CID40614059
Molecular FormulaC16H12ClN3O5S
Molecular Weight393.81 g/mol
Exact Mass393.02
IUPAC NameN-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide
SMILESCOc1cc2sc(NC(=O)COc3ccc([N+](=O)[O-])cc3)nc2cc1Cl
InChIInChI=1S/C16H12ClN3O5S/c1-24-13-7-14-12(6-11(13)17)18-16(26-14)19-15(21)8-25-10-4-2-9(3-5-10)20(22)23/h2-7H,8H2,1H3,(H,18,19,21)
InChIKeySAIZXLPCUDRLMZ-UHFFFAOYSA-N
XLogP3.88
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 53.88
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'}

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Related Compounds

2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 46742320
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
2-(2,4-dichlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 4126350
N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22776248
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 4168126
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 953037
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108738319
N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108743869
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 3340646

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide (CID 40614059) is N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide is COc1cc2sc(NC(=O)COc3ccc([N+](=O)[O-])cc3)nc2cc1Cl.
What is the InChIKey of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide?
The InChIKey is SAIZXLPCUDRLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5S/c1-24-13-7-14-12(6-11(13)17)18-16(26-14)19-15(21)8-25-10-4-2-9(3-5-10)20(22)23/h2-7H,8H2,1H3,(H,18,19,21).
What are the key properties of N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide?
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide has a molecular weight of 393.81 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 40614059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).