(6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one

C20H24N4O3S — CID 58265551

IUPAC(6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCCNc1ccc(/C(O)=C2\CCc3nc(CC(=O)CN(C)C)sc3C2=O)cn1
InChIInChI=1S/C20H24N4O3S/c1-4-21-16-8-5-12(10-22-16)18(26)14-6-7-15-20(19(14)27)28-17(23-15)9-13(25)11-24(2)3/h5,8,10,26H,4,6-7,9,11H2,1-3H3,(H,21,22)/b18-14-
InChIKeyZAMPXRXGKGDSSV-JXAWBTAJSA-N
MW400.50 g/mol
LogP2.74
Rot. Bonds7

About (6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one

(6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 58265551) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is (6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name(6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID58265551
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name(6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCCNc1ccc(/C(O)=C2\CCc3nc(CC(=O)CN(C)C)sc3C2=O)cn1
InChIInChI=1S/C20H24N4O3S/c1-4-21-16-8-5-12(10-22-16)18(26)14-6-7-15-20(19(14)27)28-17(23-15)9-13(25)11-24(2)3/h5,8,10,26H,4,6-7,9,11H2,1-3H3,(H,21,22)/b18-14-
InChIKeyZAMPXRXGKGDSSV-JXAWBTAJSA-N
XLogP2.74
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of (6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one (CID 58265551) is (6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for (6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for (6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one is CCNc1ccc(/C(O)=C2\CCc3nc(CC(=O)CN(C)C)sc3C2=O)cn1.
What is the InChIKey of (6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is ZAMPXRXGKGDSSV-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-4-21-16-8-5-12(10-22-16)18(26)14-6-7-15-20(19(14)27)28-17(23-15)9-13(25)11-24(2)3/h5,8,10,26H,4,6-7,9,11H2,1-3H3,(H,21,22)/b18-14-.
What are the key properties of (6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one?
(6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 400.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-[3-(dimethylamino)-2-oxopropyl]-6-[[6-(ethylamino)-3-pyridinyl]-hydroxymethylidene]-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 58265551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).