2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid

C14H17ClN2O3S — CID 106430803

IUPAC2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid
SMILESC=CCSCCNC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O3S/c1-2-7-21-8-6-16-14(20)17(10-13(18)19)12-5-3-4-11(15)9-12/h2-5,9H,1,6-8,10H2,(H,16,20)(H,18,19)
InChIKeyRPLSTBKGBOAFFR-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.86
Rot. Bonds8

About 2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid

2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid (PubChem CID 106430803) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid
PubChem CID106430803
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid
SMILESC=CCSCCNC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O3S/c1-2-7-21-8-6-16-14(20)17(10-13(18)19)12-5-3-4-11(15)9-12/h2-5,9H,1,6-8,10H2,(H,16,20)(H,18,19)
InChIKeyRPLSTBKGBOAFFR-UHFFFAOYSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid
CID 61193082
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid
CID 104763947
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
CID 61465880
2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
CID 61465565
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-(3-chloro-N-(6-chloropyridine-2-carbonyl)anilino)acetic acid
CID 62239396
2-chloro-N-(2-prop-2-enylsulfanylethyl)furan-3-carboxamide
CID 106812382

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid (CID 106430803) is 2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid is C=CCSCCNC(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid?
The InChIKey is RPLSTBKGBOAFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-2-7-21-8-6-16-14(20)17(10-13(18)19)12-5-3-4-11(15)9-12/h2-5,9H,1,6-8,10H2,(H,16,20)(H,18,19).
What are the key properties of 2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid?
2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid has a molecular weight of 328.82 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 106430803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).