(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one

C19H14Cl2O3S — CID 52771945

IUPAC(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one
SMILESO=C1/C(=C/c2ccc(O)c(Cl)c2)CSC/C1=C/c1ccc(O)c(Cl)c1
InChIInChI=1S/C19H14Cl2O3S/c20-15-7-11(1-3-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-18(23)16(21)8-12/h1-8,22-23H,9-10H2/b13-5-,14-6+
InChIKeyIHWKEBBNXPFHHN-FUJGBLOQSA-N
MW393.29 g/mol
LogP5.19
Rot. Bonds2

About (3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one

(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one (PubChem CID 52771945) has the molecular formula C19H14Cl2O3S and a molecular weight of 393.29 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one
PubChem CID52771945
Molecular FormulaC19H14Cl2O3S
Molecular Weight393.29 g/mol
Exact Mass392.00
IUPAC Name(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one
SMILESO=C1/C(=C/c2ccc(O)c(Cl)c2)CSC/C1=C/c1ccc(O)c(Cl)c1
InChIInChI=1S/C19H14Cl2O3S/c20-15-7-11(1-3-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-18(23)16(21)8-12/h1-8,22-23H,9-10H2/b13-5-,14-6+
InChIKeyIHWKEBBNXPFHHN-FUJGBLOQSA-N
XLogP5.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.29
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one?
The IUPAC name of (3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one (CID 52771945) is (3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one.
What is the SMILES notation for (3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one?
The canonical SMILES for (3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one is O=C1/C(=C/c2ccc(O)c(Cl)c2)CSC/C1=C/c1ccc(O)c(Cl)c1.
What is the InChIKey of (3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one?
The InChIKey is IHWKEBBNXPFHHN-FUJGBLOQSA-N. The full InChI is InChI=1S/C19H14Cl2O3S/c20-15-7-11(1-3-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-18(23)16(21)8-12/h1-8,22-23H,9-10H2/b13-5-,14-6+.
What are the key properties of (3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one?
(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one has a molecular weight of 393.29 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one is sourced from PubChem (CID 52771945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).