N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C13H15N3O2S2 — CID 103607000

IUPACN-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cc2sc(=S)[nH]c2C)cn1
InChIInChI=1S/C13H15N3O2S2/c1-8-10(20-13(19)16-8)5-11(17)14-6-9-3-4-12(18-2)15-7-9/h3-4,7H,5-6H2,1-2H3,(H,14,17)(H,16,19)
InChIKeyRWJCVHMENANCGX-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.38
Rot. Bonds5

About N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 103607000) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID103607000
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC NameN-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCOc1ccc(CNC(=O)Cc2sc(=S)[nH]c2C)cn1
InChIInChI=1S/C13H15N3O2S2/c1-8-10(20-13(19)16-8)5-11(17)14-6-9-3-4-12(18-2)15-7-9/h3-4,7H,5-6H2,1-2H3,(H,14,17)(H,16,19)
InChIKeyRWJCVHMENANCGX-UHFFFAOYSA-N
XLogP2.38
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 103607000) is N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is COc1ccc(CNC(=O)Cc2sc(=S)[nH]c2C)cn1.
What is the InChIKey of N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is RWJCVHMENANCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-8-10(20-13(19)16-8)5-11(17)14-6-9-3-4-12(18-2)15-7-9/h3-4,7H,5-6H2,1-2H3,(H,14,17)(H,16,19).
What are the key properties of N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 309.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3-pyridinyl)methyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 103607000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).