3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one

C16H7ClFNO2S — CID 167334947

IUPAC3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one
SMILESO=c1oc2cc(F)ccc2cc1-c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H7ClFNO2S/c17-9-2-4-14-12(6-9)19-15(22-14)11-5-8-1-3-10(18)7-13(8)21-16(11)20/h1-7H
InChIKeyMCSXSBLVACQMSY-UHFFFAOYSA-N
MW331.76 g/mol
LogP4.86
Rot. Bonds1

About 3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one

3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one (PubChem CID 167334947) has the molecular formula C16H7ClFNO2S and a molecular weight of 331.76 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one
PubChem CID167334947
Molecular FormulaC16H7ClFNO2S
Molecular Weight331.76 g/mol
Exact Mass330.99
IUPAC Name3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one
SMILESO=c1oc2cc(F)ccc2cc1-c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H7ClFNO2S/c17-9-2-4-14-12(6-9)19-15(22-14)11-5-8-1-3-10(18)7-13(8)21-16(11)20/h1-7H
InChIKeyMCSXSBLVACQMSY-UHFFFAOYSA-N
XLogP4.86
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one?
The IUPAC name of 3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one (CID 167334947) is 3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one.
What is the SMILES notation for 3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one?
The canonical SMILES for 3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one is O=c1oc2cc(F)ccc2cc1-c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one?
The InChIKey is MCSXSBLVACQMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClFNO2S/c17-9-2-4-14-12(6-9)19-15(22-14)11-5-8-1-3-10(18)7-13(8)21-16(11)20/h1-7H.
What are the key properties of 3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one?
3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one has a molecular weight of 331.76 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-benzothiazol-2-yl)-7-fluorochromen-2-one is sourced from PubChem (CID 167334947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).