6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one

C19H11Cl2NO3S — CID 2307482

IUPAC6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESCOc1ccc(Cl)cc1-c1csc(-c2cc3cc(Cl)ccc3oc2=O)n1
InChIInChI=1S/C19H11Cl2NO3S/c1-24-17-5-3-12(21)8-13(17)15-9-26-18(22-15)14-7-10-6-11(20)2-4-16(10)25-19(14)23/h2-9H,1H3
InChIKeyRORORWJSHSPEIX-UHFFFAOYSA-N
MW404.27 g/mol
LogP5.90
Rot. Bonds3

About 6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one

6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 2307482) has the molecular formula C19H11Cl2NO3S and a molecular weight of 404.27 g/mol. Its IUPAC name is 6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
PubChem CID2307482
Molecular FormulaC19H11Cl2NO3S
Molecular Weight404.27 g/mol
Exact Mass402.98
IUPAC Name6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESCOc1ccc(Cl)cc1-c1csc(-c2cc3cc(Cl)ccc3oc2=O)n1
InChIInChI=1S/C19H11Cl2NO3S/c1-24-17-5-3-12(21)8-13(17)15-9-26-18(22-15)14-7-10-6-11(20)2-4-16(10)25-19(14)23/h2-9H,1H3
InChIKeyRORORWJSHSPEIX-UHFFFAOYSA-N
XLogP5.90
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one (CID 2307482) is 6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one is COc1ccc(Cl)cc1-c1csc(-c2cc3cc(Cl)ccc3oc2=O)n1.
What is the InChIKey of 6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is RORORWJSHSPEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2NO3S/c1-24-17-5-3-12(21)8-13(17)15-9-26-18(22-15)14-7-10-6-11(20)2-4-16(10)25-19(14)23/h2-9H,1H3.
What are the key properties of 6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 404.27 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 2307482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).