N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C13H13N3O4S2 — CID 4791609

IUPACN-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(C)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S2/c1-8-6-21-13(14-8)22-7-12(17)15-10-4-3-9(20-2)5-11(10)16(18)19/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyQXFLFCMVPWZMEH-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.10
Rot. Bonds6

About N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 4791609) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID4791609
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(C)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S2/c1-8-6-21-13(14-8)22-7-12(17)15-10-4-3-9(20-2)5-11(10)16(18)19/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyQXFLFCMVPWZMEH-UHFFFAOYSA-N
XLogP3.10
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4305027
N-(3-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532845
N-(4-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532889
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2533003
N-[2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 2893724
2-Nitro-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]aniline
CID 163424951
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3651373
N-[4-(difluoromethoxy)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532671
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2532827
(2R)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 29440252
(2S)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 29440254
N-[4-(difluoromethoxy)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 42973725

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 4791609) is N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc(C)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is QXFLFCMVPWZMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c1-8-6-21-13(14-8)22-7-12(17)15-10-4-3-9(20-2)5-11(10)16(18)19/h3-6H,7H2,1-2H3,(H,15,17).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 339.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4791609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).