(3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione

C20H13NO3S — CID 58460097

IUPAC(3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)/C1=C/Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H13NO3S/c22-19-14-8-4-5-9-17(14)24-20(23)15(19)10-11-18-21-16(12-25-18)13-6-2-1-3-7-13/h1-10,12H,11H2/b15-10-
InChIKeyYXUPKNHRBWEFJQ-GDNBJRDFSA-N
MW347.40 g/mol
LogP4.08
Rot. Bonds3

About (3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione

(3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione (PubChem CID 58460097) has the molecular formula C20H13NO3S and a molecular weight of 347.40 g/mol. Its IUPAC name is (3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione
PubChem CID58460097
Molecular FormulaC20H13NO3S
Molecular Weight347.40 g/mol
Exact Mass347.06
IUPAC Name(3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)/C1=C/Cc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H13NO3S/c22-19-14-8-4-5-9-17(14)24-20(23)15(19)10-11-18-21-16(12-25-18)13-6-2-1-3-7-13/h1-10,12H,11H2/b15-10-
InChIKeyYXUPKNHRBWEFJQ-GDNBJRDFSA-N
XLogP4.08
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione (CID 58460097) is (3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione is O=C1Oc2ccccc2C(=O)/C1=C/Cc1nc(-c2ccccc2)cs1.
What is the InChIKey of (3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione?
The InChIKey is YXUPKNHRBWEFJQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H13NO3S/c22-19-14-8-4-5-9-17(14)24-20(23)15(19)10-11-18-21-16(12-25-18)13-6-2-1-3-7-13/h1-10,12H,11H2/b15-10-.
What are the key properties of (3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione?
(3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione has a molecular weight of 347.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(4-phenyl-1,3-thiazol-2-yl)ethylidene]chromene-2,4-dione is sourced from PubChem (CID 58460097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).