(3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one

C17H13ClO2S — CID 6449204

IUPAC(3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1ccccc1/C=C1\CSc2ccc(Cl)cc2C1=O
InChIInChI=1S/C17H13ClO2S/c1-20-15-5-3-2-4-11(15)8-12-10-21-16-7-6-13(18)9-14(16)17(12)19/h2-9H,10H2,1H3/b12-8+
InChIKeyMGJIUQYBOUOLCJ-XYOKQWHBSA-N
MW316.81 g/mol
LogP4.72
Rot. Bonds2

About (3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one

(3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one (PubChem CID 6449204) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is (3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one
PubChem CID6449204
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name(3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1ccccc1/C=C1\CSc2ccc(Cl)cc2C1=O
InChIInChI=1S/C17H13ClO2S/c1-20-15-5-3-2-4-11(15)8-12-10-21-16-7-6-13(18)9-14(16)17(12)19/h2-9H,10H2,1H3/b12-8+
InChIKeyMGJIUQYBOUOLCJ-XYOKQWHBSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one (CID 6449204) is (3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one is COc1ccccc1/C=C1\CSc2ccc(Cl)cc2C1=O.
What is the InChIKey of (3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one?
The InChIKey is MGJIUQYBOUOLCJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H13ClO2S/c1-20-15-5-3-2-4-11(15)8-12-10-21-16-7-6-13(18)9-14(16)17(12)19/h2-9H,10H2,1H3/b12-8+.
What are the key properties of (3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one?
(3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one has a molecular weight of 316.81 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 6449204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).