(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one

C18H15ClO3S — CID 6449205

IUPAC(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1ccc(/C=C2\CSc3ccc(Cl)cc3C2=O)cc1OC
InChIInChI=1S/C18H15ClO3S/c1-21-15-5-3-11(8-16(15)22-2)7-12-10-23-17-6-4-13(19)9-14(17)18(12)20/h3-9H,10H2,1-2H3/b12-7+
InChIKeyBKHZHWPBAHDDIJ-KPKJPENVSA-N
MW346.84 g/mol
LogP4.73
Rot. Bonds3

About (3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one

(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one (PubChem CID 6449205) has the molecular formula C18H15ClO3S and a molecular weight of 346.84 g/mol. Its IUPAC name is (3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one
PubChem CID6449205
Molecular FormulaC18H15ClO3S
Molecular Weight346.84 g/mol
Exact Mass346.04
IUPAC Name(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1ccc(/C=C2\CSc3ccc(Cl)cc3C2=O)cc1OC
InChIInChI=1S/C18H15ClO3S/c1-21-15-5-3-11(8-16(15)22-2)7-12-10-23-17-6-4-13(19)9-14(17)18(12)20/h3-9H,10H2,1-2H3/b12-7+
InChIKeyBKHZHWPBAHDDIJ-KPKJPENVSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one (CID 6449205) is (3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one is COc1ccc(/C=C2\CSc3ccc(Cl)cc3C2=O)cc1OC.
What is the InChIKey of (3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one?
The InChIKey is BKHZHWPBAHDDIJ-KPKJPENVSA-N. The full InChI is InChI=1S/C18H15ClO3S/c1-21-15-5-3-11(8-16(15)22-2)7-12-10-23-17-6-4-13(19)9-14(17)18(12)20/h3-9H,10H2,1-2H3/b12-7+.
What are the key properties of (3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one?
(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one has a molecular weight of 346.84 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 6449205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).