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

C14H13N3O2S2 — CID 107035004

IUPACN-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCOc1cc(C#N)ccc1NC(=O)Cc1sc(=S)[nH]c1C
InChIInChI=1S/C14H13N3O2S2/c1-8-12(21-14(20)16-8)6-13(18)17-10-4-3-9(7-15)5-11(10)19-2/h3-5H,6H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyRYJGEVNMMZFCQC-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.18
Rot. Bonds4

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

N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 107035004) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID107035004
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameN-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCOc1cc(C#N)ccc1NC(=O)Cc1sc(=S)[nH]c1C
InChIInChI=1S/C14H13N3O2S2/c1-8-12(21-14(20)16-8)6-13(18)17-10-4-3-9(7-15)5-11(10)19-2/h3-5H,6H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyRYJGEVNMMZFCQC-UHFFFAOYSA-N
XLogP3.18
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
N-(4-cyano-2-methoxyphenyl)-2-methylsulfonylacetamide
CID 104849054
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379
N-(4-cyano-2-methoxyphenyl)-3-propoxypropanamide
CID 104849122
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
2-(4-aminopiperidin-1-yl)-N-(4-cyano-2-methoxyphenyl)acetamide
CID 104848882
N-(4-cyano-2-methoxyphenyl)-2-pyrazol-1-ylacetamide
CID 104854981
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 107035004) is N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is COc1cc(C#N)ccc1NC(=O)Cc1sc(=S)[nH]c1C.
What is the InChIKey of N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is RYJGEVNMMZFCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-8-12(21-14(20)16-8)6-13(18)17-10-4-3-9(7-15)5-11(10)19-2/h3-5H,6H2,1-2H3,(H,16,20)(H,17,18).
What are the key properties of N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 319.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-methoxyphenyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 107035004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).