2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione

C20H13ClN2O3S — CID 137332285

IUPAC2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione
SMILESNC1=C(C(c2ccc(Cl)cc2)n2ccsc2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H13ClN2O3S/c21-12-7-5-11(6-8-12)17(23-9-10-27-20(23)26)15-16(22)19(25)14-4-2-1-3-13(14)18(15)24/h1-10,17H,22H2
InChIKeyLHUDRTGVSGNMAQ-UHFFFAOYSA-N
MW396.86 g/mol
LogP3.44
Rot. Bonds3

About 2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione

2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione (PubChem CID 137332285) has the molecular formula C20H13ClN2O3S and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione
PubChem CID137332285
Molecular FormulaC20H13ClN2O3S
Molecular Weight396.86 g/mol
Exact Mass396.03
IUPAC Name2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione
SMILESNC1=C(C(c2ccc(Cl)cc2)n2ccsc2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H13ClN2O3S/c21-12-7-5-11(6-8-12)17(23-9-10-27-20(23)26)15-16(22)19(25)14-4-2-1-3-13(14)18(15)24/h1-10,17H,22H2
InChIKeyLHUDRTGVSGNMAQ-UHFFFAOYSA-N
XLogP3.44
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione?
The IUPAC name of 2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione (CID 137332285) is 2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione?
The canonical SMILES for 2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione is NC1=C(C(c2ccc(Cl)cc2)n2ccsc2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione?
The InChIKey is LHUDRTGVSGNMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3S/c21-12-7-5-11(6-8-12)17(23-9-10-27-20(23)26)15-16(22)19(25)14-4-2-1-3-13(14)18(15)24/h1-10,17H,22H2.
What are the key properties of 2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione?
2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione has a molecular weight of 396.86 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-chlorophenyl)-(2-oxo-1,3-thiazol-3-yl)methyl]naphthalene-1,4-dione is sourced from PubChem (CID 137332285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).