(5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C18H19ClN2O3S — CID 9247718

IUPAC(5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H19ClN2O3S/c19-13-9-12(10-14-16(13)24-8-4-7-23-14)11-15-17(22)20-18(25-15)21-5-2-1-3-6-21/h9-11H,1-8H2/b15-11-
InChIKeyZKPNPPDMKYEXHU-PTNGSMBKSA-N
MW378.88 g/mol
LogP3.96
Rot. Bonds1

About (5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 9247718) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is (5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID9247718
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name(5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H19ClN2O3S/c19-13-9-12(10-14-16(13)24-8-4-7-23-14)11-15-17(22)20-18(25-15)21-5-2-1-3-6-21/h9-11H,1-8H2/b15-11-
InChIKeyZKPNPPDMKYEXHU-PTNGSMBKSA-N
XLogP3.96
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247719
2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 2878351
(5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815087
5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 4556179
(5Z)-5-[(3-fluorophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815060
2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878325
2-(azepan-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 3747802
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
(5Z)-5-(furan-2-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 2055469
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione
CID 9353065
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 71950892
(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 936576

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 9247718) is (5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)S/C1=C\c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is ZKPNPPDMKYEXHU-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c19-13-9-12(10-14-16(13)24-8-4-7-23-14)11-15-17(22)20-18(25-15)21-5-2-1-3-6-21/h9-11H,1-8H2/b15-11-.
What are the key properties of (5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 378.88 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 9247718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).