4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide

C14H14ClN3O4S — CID 3148052

IUPAC4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H14ClN3O4S/c1-9-7-10(15)4-5-11(9)22-6-2-3-12(19)17-14-16-8-13(23-14)18(20)21/h4-5,7-8H,2-3,6H2,1H3,(H,16,17,19)
InChIKeyUSFHGCUZZMRSLG-UHFFFAOYSA-N
MW355.80 g/mol
LogP3.81
Rot. Bonds7

About 4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide

4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide (PubChem CID 3148052) has the molecular formula C14H14ClN3O4S and a molecular weight of 355.80 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
PubChem CID3148052
Molecular FormulaC14H14ClN3O4S
Molecular Weight355.80 g/mol
Exact Mass355.04
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H14ClN3O4S/c1-9-7-10(15)4-5-11(9)22-6-2-3-12(19)17-14-16-8-13(23-14)18(20)21/h4-5,7-8H,2-3,6H2,1H3,(H,16,17,19)
InChIKeyUSFHGCUZZMRSLG-UHFFFAOYSA-N
XLogP3.81
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide (CID 3148052) is 4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
The InChIKey is USFHGCUZZMRSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4S/c1-9-7-10(15)4-5-11(9)22-6-2-3-12(19)17-14-16-8-13(23-14)18(20)21/h4-5,7-8H,2-3,6H2,1H3,(H,16,17,19).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide has a molecular weight of 355.80 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-(5-nitro-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 3148052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).