4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one

C13H7ClN2O2S — CID 11520484

IUPAC4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Cl)c1/C=N/c1nccs1
InChIInChI=1S/C13H7ClN2O2S/c14-11-8-3-1-2-4-10(8)18-12(17)9(11)7-16-13-15-5-6-19-13/h1-7H/b16-7+
InChIKeyMJPFIRPKPKVJOG-FRKPEAEDSA-N
MW290.73 g/mol
LogP3.65
Rot. Bonds2

About 4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one

4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one (PubChem CID 11520484) has the molecular formula C13H7ClN2O2S and a molecular weight of 290.73 g/mol. Its IUPAC name is 4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one.

Molecular Properties

Compound Name4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one
PubChem CID11520484
Molecular FormulaC13H7ClN2O2S
Molecular Weight290.73 g/mol
Exact Mass289.99
IUPAC Name4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Cl)c1/C=N/c1nccs1
InChIInChI=1S/C13H7ClN2O2S/c14-11-8-3-1-2-4-10(8)18-12(17)9(11)7-16-13-15-5-6-19-13/h1-7H/b16-7+
InChIKeyMJPFIRPKPKVJOG-FRKPEAEDSA-N
XLogP3.65
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one?
The IUPAC name of 4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one (CID 11520484) is 4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one.
What is the SMILES notation for 4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one?
The canonical SMILES for 4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one is O=c1oc2ccccc2c(Cl)c1/C=N/c1nccs1.
What is the InChIKey of 4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one?
The InChIKey is MJPFIRPKPKVJOG-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H7ClN2O2S/c14-11-8-3-1-2-4-10(8)18-12(17)9(11)7-16-13-15-5-6-19-13/h1-7H/b16-7+.
What are the key properties of 4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one?
4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one has a molecular weight of 290.73 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(E)-1,3-thiazol-2-yliminomethyl]chromen-2-one is sourced from PubChem (CID 11520484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).