2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C15H13ClN2O4S — CID 119245316

IUPAC2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2COc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C15H13ClN2O4S/c16-10-1-2-12-8(4-10)3-9(6-22-12)14(19)17-5-13-18-11(7-23-13)15(20)21/h1-2,4,7,9H,3,5-6H2,(H,17,19)(H,20,21)
InChIKeyDJJGRDKIJUXSPT-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.36
Rot. Bonds4

About 2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245316) has the molecular formula C15H13ClN2O4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245316
Molecular FormulaC15H13ClN2O4S
Molecular Weight352.80 g/mol
Exact Mass352.03
IUPAC Name2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2COc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C15H13ClN2O4S/c16-10-1-2-12-8(4-10)3-9(6-22-12)14(19)17-5-13-18-11(7-23-13)15(20)21/h1-2,4,7,9H,3,5-6H2,(H,17,19)(H,20,21)
InChIKeyDJJGRDKIJUXSPT-UHFFFAOYSA-N
XLogP2.36
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245316) is 2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)C2COc3ccc(Cl)cc3C2)n1.
What is the InChIKey of 2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DJJGRDKIJUXSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4S/c16-10-1-2-12-8(4-10)3-9(6-22-12)14(19)17-5-13-18-11(7-23-13)15(20)21/h1-2,4,7,9H,3,5-6H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 352.80 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-chloro-3,4-dihydro-2H-chromene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).