(5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

C26H21N3O4S — CID 5471789

IUPAC(5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4ccccc4s3)C2=O)cc(OC)c1OC
InChIInChI=1S/C26H21N3O4S/c1-31-20-14-16(15-21(32-2)23(20)33-3)13-19-25(30)29(24(27-19)17-9-5-4-6-10-17)26-28-18-11-7-8-12-22(18)34-26/h4-15H,1-3H3/b19-13-
InChIKeyYLPZPHIILRZBGO-UYRXBGFRSA-N
MW471.54 g/mol
LogP5.16
Rot. Bonds6

About (5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

(5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 5471789) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
PubChem CID5471789
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name(5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4ccccc4s3)C2=O)cc(OC)c1OC
InChIInChI=1S/C26H21N3O4S/c1-31-20-14-16(15-21(32-2)23(20)33-3)13-19-25(30)29(24(27-19)17-9-5-4-6-10-17)26-28-18-11-7-8-12-22(18)34-26/h4-15H,1-3H3/b19-13-
InChIKeyYLPZPHIILRZBGO-UYRXBGFRSA-N
XLogP5.16
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (CID 5471789) is (5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is COc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4ccccc4s3)C2=O)cc(OC)c1OC.
What is the InChIKey of (5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is YLPZPHIILRZBGO-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-31-20-14-16(15-21(32-2)23(20)33-3)13-19-25(30)29(24(27-19)17-9-5-4-6-10-17)26-28-18-11-7-8-12-22(18)34-26/h4-15H,1-3H3/b19-13-.
What are the key properties of (5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
(5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 471.54 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,3-benzothiazol-2-yl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 5471789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).