4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide

C16H20N2O3S — CID 9101240

IUPAC4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2/sccn2C)cc1OC
InChIInChI=1S/C16H20N2O3S/c1-4-5-9-21-13-7-6-12(11-14(13)20-3)15(19)17-16-18(2)8-10-22-16/h6-8,10-11H,4-5,9H2,1-3H3/b17-16+
InChIKeyPSHYMURMLWEXGW-WUKNDPDISA-N
MW320.41 g/mol
LogP3.02
Rot. Bonds6

About 4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide

4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide (PubChem CID 9101240) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
PubChem CID9101240
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2/sccn2C)cc1OC
InChIInChI=1S/C16H20N2O3S/c1-4-5-9-21-13-7-6-12(11-14(13)20-3)15(19)17-16-18(2)8-10-22-16/h6-8,10-11H,4-5,9H2,1-3H3/b17-16+
InChIKeyPSHYMURMLWEXGW-WUKNDPDISA-N
XLogP3.02
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide?
The IUPAC name of 4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide (CID 9101240) is 4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide?
The canonical SMILES for 4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide is CCCCOc1ccc(C(=O)/N=c2/sccn2C)cc1OC.
What is the InChIKey of 4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide?
The InChIKey is PSHYMURMLWEXGW-WUKNDPDISA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-5-9-21-13-7-6-12(11-14(13)20-3)15(19)17-16-18(2)8-10-22-16/h6-8,10-11H,4-5,9H2,1-3H3/b17-16+.
What are the key properties of 4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide?
4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide has a molecular weight of 320.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide is sourced from PubChem (CID 9101240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).