N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C14H16N2O2S2 — CID 47127751

IUPACN-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCOc1cccc(CNC(=O)Cc2sc(=S)[nH]c2C)c1
InChIInChI=1S/C14H16N2O2S2/c1-9-12(20-14(19)16-9)7-13(17)15-8-10-4-3-5-11(6-10)18-2/h3-6H,7-8H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyBNCQYHADBHRLFQ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.98
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 47127751) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID47127751
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCOc1cccc(CNC(=O)Cc2sc(=S)[nH]c2C)c1
InChIInChI=1S/C14H16N2O2S2/c1-9-12(20-14(19)16-9)7-13(17)15-8-10-4-3-5-11(6-10)18-2/h3-6H,7-8H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyBNCQYHADBHRLFQ-UHFFFAOYSA-N
XLogP2.98
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112522336
N-[(3-hydroxyphenyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 47292082
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
N-[(3-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107023733
2-(3-methoxyphenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]acetamide
CID 110785285
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
2-(2,4-dichlorophenyl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495803
N-[(2-hydroxyphenyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 115598846
2-(3-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 86825840
2-(2,6-dimethylphenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495693
2-[4-(difluoromethoxy)phenyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 32734290
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetamide
CID 110329472

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 47127751) is N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is COc1cccc(CNC(=O)Cc2sc(=S)[nH]c2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is BNCQYHADBHRLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-9-12(20-14(19)16-9)7-13(17)15-8-10-4-3-5-11(6-10)18-2/h3-6H,7-8H2,1-2H3,(H,15,17)(H,16,19).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 308.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 47127751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).