(3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione

C24H12N2O3S2 — CID 168736120

IUPAC(3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione
SMILESO=C1Oc2cc3ccccc3cc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)nc2s1
InChIInChI=1S/C24H12N2O3S2/c27-20-16-10-14-8-4-5-9-15(14)11-18(16)29-24(28)17(20)12-19-25-22-23(30-19)26-21(31-22)13-6-2-1-3-7-13/h1-12H/b17-12-
InChIKeyAAJIDNIHRUXHSB-ATVHPVEESA-N
MW440.51 g/mol
LogP5.76
Rot. Bonds2

About (3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione

(3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione (PubChem CID 168736120) has the molecular formula C24H12N2O3S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is (3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione
PubChem CID168736120
Molecular FormulaC24H12N2O3S2
Molecular Weight440.51 g/mol
Exact Mass440.03
IUPAC Name(3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione
SMILESO=C1Oc2cc3ccccc3cc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)nc2s1
InChIInChI=1S/C24H12N2O3S2/c27-20-16-10-14-8-4-5-9-15(14)11-18(16)29-24(28)17(20)12-19-25-22-23(30-19)26-21(31-22)13-6-2-1-3-7-13/h1-12H/b17-12-
InChIKeyAAJIDNIHRUXHSB-ATVHPVEESA-N
XLogP5.76
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione (CID 168736120) is (3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione is O=C1Oc2cc3ccccc3cc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)nc2s1.
What is the InChIKey of (3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
The InChIKey is AAJIDNIHRUXHSB-ATVHPVEESA-N. The full InChI is InChI=1S/C24H12N2O3S2/c27-20-16-10-14-8-4-5-9-15(14)11-18(16)29-24(28)17(20)12-19-25-22-23(30-19)26-21(31-22)13-6-2-1-3-7-13/h1-12H/b17-12-.
What are the key properties of (3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
(3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione has a molecular weight of 440.51 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione is sourced from PubChem (CID 168736120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).