3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one

C22H13ClN2O2S2 — CID 2142152

IUPAC3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIInChI=1S/C22H13ClN2O2S2/c23-15-7-5-13(6-8-15)17-11-28-20(24-17)10-21-25-18(12-29-21)16-9-14-3-1-2-4-19(14)27-22(16)26/h1-9,11-12H,10H2
InChIKeyNWUHEUIFOZPWGA-UHFFFAOYSA-N
MW436.95 g/mol
LogP6.28
Rot. Bonds4

About 3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 2142152) has the molecular formula C22H13ClN2O2S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is 3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID2142152
Molecular FormulaC22H13ClN2O2S2
Molecular Weight436.95 g/mol
Exact Mass436.01
IUPAC Name3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIInChI=1S/C22H13ClN2O2S2/c23-15-7-5-13(6-8-15)17-11-28-20(24-17)10-21-25-18(12-29-21)16-9-14-3-1-2-4-19(14)27-22(16)26/h1-9,11-12H,10H2
InChIKeyNWUHEUIFOZPWGA-UHFFFAOYSA-N
XLogP6.28
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sodium 2-[2-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 23678183
3-[2-[(2-Chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899433
3-[2-[(3-Chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899434
3-[2-[(4-Chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899435
3-(2-{[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 2142156
3-(2-{[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 2142158
3-[2-(4-p-Tolyl-thiazol-2-ylmethyl)-thiazol-4-yl]-chromen-2-one
CID 2906514
3-(4-phenyl-1,3-thiazol-2-yl)-2H-chromen-2-one
CID 746758
6-bromo-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2H-chromen-2-one
CID 3481197
3-(4-Chlorophenyl)-2-(4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl)acrylonitrile
CID 5469256
3-[4-(2-thienyl)-1,3-thiazol-2-yl]-2H-chromen-2-one
CID 783359
3-[4-(4-Chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one
CID 3139702

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (CID 2142152) is 3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Cl)cc3)cs2)n1.
What is the InChIKey of 3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is NWUHEUIFOZPWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O2S2/c23-15-7-5-13(6-8-15)17-11-28-20(24-17)10-21-25-18(12-29-21)16-9-14-3-1-2-4-19(14)27-22(16)26/h1-9,11-12H,10H2.
What are the key properties of 3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 436.95 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 2142152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).