2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid

C19H14ClNO4S — CID 71293190

IUPAC2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Oc2ccc3c(c2Cl)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C19H14ClNO4S/c20-17-12-6-7-13(11-4-2-1-3-5-11)24-14(12)8-9-15(17)25-19-21-10-16(26-19)18(22)23/h1-5,8-10,13H,6-7H2,(H,22,23)
InChIKeyASBPITCDDLCORR-UHFFFAOYSA-N
MW387.84 g/mol
LogP5.35
Rot. Bonds4

About 2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid

2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid (PubChem CID 71293190) has the molecular formula C19H14ClNO4S and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid
PubChem CID71293190
Molecular FormulaC19H14ClNO4S
Molecular Weight387.84 g/mol
Exact Mass387.03
IUPAC Name2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Oc2ccc3c(c2Cl)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C19H14ClNO4S/c20-17-12-6-7-13(11-4-2-1-3-5-11)24-14(12)8-9-15(17)25-19-21-10-16(26-19)18(22)23/h1-5,8-10,13H,6-7H2,(H,22,23)
InChIKeyASBPITCDDLCORR-UHFFFAOYSA-N
XLogP5.35
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.84
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid (CID 71293190) is 2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Oc2ccc3c(c2Cl)CCC(c2ccccc2)O3)s1.
What is the InChIKey of 2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ASBPITCDDLCORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4S/c20-17-12-6-7-13(11-4-2-1-3-5-11)24-14(12)8-9-15(17)25-19-21-10-16(26-19)18(22)23/h1-5,8-10,13H,6-7H2,(H,22,23).
What are the key properties of 2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid?
2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid has a molecular weight of 387.84 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71293190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).