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

C26H16N2O3S — CID 168735907

IUPAC(3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione
SMILESCn1c(-c2ccccc2)cc2sc(/C=C3\C(=O)Oc4cc5ccccc5cc4C3=O)nc21
InChIInChI=1S/C26H16N2O3S/c1-28-20(15-7-3-2-4-8-15)14-22-25(28)27-23(32-22)13-19-24(29)18-11-16-9-5-6-10-17(16)12-21(18)31-26(19)30/h2-14H,1H3/b19-13-
InChIKeyVRRUWAPBIVCMPH-UYRXBGFRSA-N
MW436.49 g/mol
LogP5.64
Rot. Bonds2

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

(3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione (PubChem CID 168735907) has the molecular formula C26H16N2O3S and a molecular weight of 436.49 g/mol. Its IUPAC name is (3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione
PubChem CID168735907
Molecular FormulaC26H16N2O3S
Molecular Weight436.49 g/mol
Exact Mass436.09
IUPAC Name(3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione
SMILESCn1c(-c2ccccc2)cc2sc(/C=C3\C(=O)Oc4cc5ccccc5cc4C3=O)nc21
InChIInChI=1S/C26H16N2O3S/c1-28-20(15-7-3-2-4-8-15)14-22-25(28)27-23(32-22)13-19-24(29)18-11-16-9-5-6-10-17(16)12-21(18)31-26(19)30/h2-14H,1H3/b19-13-
InChIKeyVRRUWAPBIVCMPH-UYRXBGFRSA-N
XLogP5.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione (CID 168735907) is (3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione is Cn1c(-c2ccccc2)cc2sc(/C=C3\C(=O)Oc4cc5ccccc5cc4C3=O)nc21.
What is the InChIKey of (3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
The InChIKey is VRRUWAPBIVCMPH-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H16N2O3S/c1-28-20(15-7-3-2-4-8-15)14-22-25(28)27-23(32-22)13-19-24(29)18-11-16-9-5-6-10-17(16)12-21(18)31-26(19)30/h2-14H,1H3/b19-13-.
What are the key properties of (3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione?
(3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione has a molecular weight of 436.49 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]benzo[g]chromene-2,4-dione is sourced from PubChem (CID 168735907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).