(5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one

C22H13Cl2N3O2S — CID 5471534

IUPAC(5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C/Cc2ccco2)N=C(c2ccccc2)N1c1nc2c(Cl)cc(Cl)cc2s1
InChIInChI=1S/C22H13Cl2N3O2S/c23-14-11-16(24)19-18(12-14)30-22(26-19)27-20(13-5-2-1-3-6-13)25-17(21(27)28)9-8-15-7-4-10-29-15/h1-7,9-12H,8H2/b17-9-
InChIKeyDDQUFOMFABQQPS-MFOYZWKCSA-N
MW454.34 g/mol
LogP6.12
Rot. Bonds4

About (5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one

(5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one (PubChem CID 5471534) has the molecular formula C22H13Cl2N3O2S and a molecular weight of 454.34 g/mol. Its IUPAC name is (5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one
PubChem CID5471534
Molecular FormulaC22H13Cl2N3O2S
Molecular Weight454.34 g/mol
Exact Mass453.01
IUPAC Name(5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C/Cc2ccco2)N=C(c2ccccc2)N1c1nc2c(Cl)cc(Cl)cc2s1
InChIInChI=1S/C22H13Cl2N3O2S/c23-14-11-16(24)19-18(12-14)30-22(26-19)27-20(13-5-2-1-3-6-13)25-17(21(27)28)9-8-15-7-4-10-29-15/h1-7,9-12H,8H2/b17-9-
InChIKeyDDQUFOMFABQQPS-MFOYZWKCSA-N
XLogP6.12
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.34
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one (CID 5471534) is (5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one is O=C1/C(=C/Cc2ccco2)N=C(c2ccccc2)N1c1nc2c(Cl)cc(Cl)cc2s1.
What is the InChIKey of (5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one?
The InChIKey is DDQUFOMFABQQPS-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H13Cl2N3O2S/c23-14-11-16(24)19-18(12-14)30-22(26-19)27-20(13-5-2-1-3-6-13)25-17(21(27)28)9-8-15-7-4-10-29-15/h1-7,9-12H,8H2/b17-9-.
What are the key properties of (5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one?
(5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one has a molecular weight of 454.34 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4,6-dichloro-1,3-benzothiazol-2-yl)-5-[2-(furan-2-yl)ethylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 5471534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).