5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

C15H13ClN2O4S — CID 8826478

IUPAC5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/NC(=O)COc1ccc(Cl)cc1)c1ccc(C(=O)O)s1
InChIInChI=1S/C15H13ClN2O4S/c1-9(12-6-7-13(23-12)15(20)21)17-18-14(19)8-22-11-4-2-10(16)3-5-11/h2-7H,8H2,1H3,(H,18,19)(H,20,21)/b17-9-
InChIKeyXDVWOCRDJDXPDB-MFOYZWKCSA-N
MW352.80 g/mol
LogP3.02
Rot. Bonds6

About 5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (PubChem CID 8826478) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
PubChem CID8826478
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/NC(=O)COc1ccc(Cl)cc1)c1ccc(C(=O)O)s1
InChIInChI=1S/C15H13ClN2O4S/c1-9(12-6-7-13(23-12)15(20)21)17-18-14(19)8-22-11-4-2-10(16)3-5-11/h2-7H,8H2,1H3,(H,18,19)(H,20,21)/b17-9-
InChIKeyXDVWOCRDJDXPDB-MFOYZWKCSA-N
XLogP3.02
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-2-phenoxyacetamide
CID 6176137
5-[(Z)-N-[[2-(2,6-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8860547
5-[(Z)-N-[[2-(4-ethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate
CID 8826467
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenoxy)acetamide
CID 5398012
N-[(E)-1-(5-bromothiophen-2-yl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 6176429
2-(4-chlorophenoxy)-N-[(Z)-1-(2,3,4-trichlorophenyl)ethylideneamino]acetamide
CID 7934897
2-(4-chlorophenoxy)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide
CID 3467390
5-[(Z)-N-(4-chloroanilino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8825843
2-(4-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)ethylideneamino]acetamide
CID 4146329
2-(4-chlorophenoxy)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 6062096
2-(4-chlorophenoxy)-N-(1-pyridin-3-ylethylideneamino)acetamide
CID 4047158
N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-(4-chlorophenoxy)acetamide
CID 7966124

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (CID 8826478) is 5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is C/C(=N/NC(=O)COc1ccc(Cl)cc1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The InChIKey is XDVWOCRDJDXPDB-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c1-9(12-6-7-13(23-12)15(20)21)17-18-14(19)8-22-11-4-2-10(16)3-5-11/h2-7H,8H2,1H3,(H,18,19)(H,20,21)/b17-9-.
What are the key properties of 5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid has a molecular weight of 352.80 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 8826478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).