(7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one

C20H18ClN3O3S — CID 42534534

IUPAC(7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one
SMILESCOc1ccc(N2CSC3=N/C(=C\c4ccccc4Cl)C(=O)N3C2)cc1OC
InChIInChI=1S/C20H18ClN3O3S/c1-26-17-8-7-14(10-18(17)27-2)23-11-24-19(25)16(22-20(24)28-12-23)9-13-5-3-4-6-15(13)21/h3-10H,11-12H2,1-2H3/b16-9-
InChIKeyAHWYLKJPFOGTNX-SXGWCWSVSA-N
MW415.90 g/mol
LogP4.06
Rot. Bonds4

About (7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one

(7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one (PubChem CID 42534534) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is (7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one.

Molecular Properties

Compound Name(7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one
PubChem CID42534534
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name(7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one
SMILESCOc1ccc(N2CSC3=N/C(=C\c4ccccc4Cl)C(=O)N3C2)cc1OC
InChIInChI=1S/C20H18ClN3O3S/c1-26-17-8-7-14(10-18(17)27-2)23-11-24-19(25)16(22-20(24)28-12-23)9-13-5-3-4-6-15(13)21/h3-10H,11-12H2,1-2H3/b16-9-
InChIKeyAHWYLKJPFOGTNX-SXGWCWSVSA-N
XLogP4.06
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one?
The IUPAC name of (7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one (CID 42534534) is (7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one.
What is the SMILES notation for (7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one?
The canonical SMILES for (7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one is COc1ccc(N2CSC3=N/C(=C\c4ccccc4Cl)C(=O)N3C2)cc1OC.
What is the InChIKey of (7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one?
The InChIKey is AHWYLKJPFOGTNX-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-26-17-8-7-14(10-18(17)27-2)23-11-24-19(25)16(22-20(24)28-12-23)9-13-5-3-4-6-15(13)21/h3-10H,11-12H2,1-2H3/b16-9-.
What are the key properties of (7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one?
(7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one has a molecular weight of 415.90 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-[(2-chlorophenyl)methylidene]-3-(3,4-dimethoxyphenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one is sourced from PubChem (CID 42534534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).