2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile

C14H7BrN2O2S — CID 631563

IUPAC2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1ncc(-c2cc3cc(Br)ccc3oc2=O)s1
InChIInChI=1S/C14H7BrN2O2S/c15-9-1-2-11-8(5-9)6-10(14(18)19-11)12-7-17-13(20-12)3-4-16/h1-2,5-7H,3H2
InChIKeyPFQKPISJWAMBHT-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.75
Rot. Bonds2

About 2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile

2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 631563) has the molecular formula C14H7BrN2O2S and a molecular weight of 347.19 g/mol. Its IUPAC name is 2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID631563
Molecular FormulaC14H7BrN2O2S
Molecular Weight347.19 g/mol
Exact Mass345.94
IUPAC Name2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1ncc(-c2cc3cc(Br)ccc3oc2=O)s1
InChIInChI=1S/C14H7BrN2O2S/c15-9-1-2-11-8(5-9)6-10(14(18)19-11)12-7-17-13(20-12)3-4-16/h1-2,5-7H,3H2
InChIKeyPFQKPISJWAMBHT-UHFFFAOYSA-N
XLogP3.75
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.75
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 2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile (CID 631563) is 2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile is N#CCc1ncc(-c2cc3cc(Br)ccc3oc2=O)s1.
What is the InChIKey of 2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is PFQKPISJWAMBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O2S/c15-9-1-2-11-8(5-9)6-10(14(18)19-11)12-7-17-13(20-12)3-4-16/h1-2,5-7H,3H2.
What are the key properties of 2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile?
2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 347.19 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 631563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).