1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C24H22ClN3O4S — CID 139666425

IUPAC1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCOc3c(C4=CSC5=NCCN45)cc(Cl)cc32)cc1OC
InChIInChI=1S/C24H22ClN3O4S/c1-30-20-5-3-15(11-21(20)31-2)4-6-22(29)27-9-10-32-23-17(12-16(25)13-18(23)27)19-14-33-24-26-7-8-28(19)24/h3-6,11-14H,7-10H2,1-2H3
InChIKeyLKTOSEWMJJICDA-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.51
Rot. Bonds5

About 1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 139666425) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is 1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID139666425
Molecular FormulaC24H22ClN3O4S
Molecular Weight483.98 g/mol
Exact Mass483.10
IUPAC Name1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCOc3c(C4=CSC5=NCCN45)cc(Cl)cc32)cc1OC
InChIInChI=1S/C24H22ClN3O4S/c1-30-20-5-3-15(11-21(20)31-2)4-6-22(29)27-9-10-32-23-17(12-16(25)13-18(23)27)19-14-33-24-26-7-8-28(19)24/h3-6,11-14H,7-10H2,1-2H3
InChIKeyLKTOSEWMJJICDA-UHFFFAOYSA-N
XLogP4.51
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 11242185
3-[3-(4-chlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 72765876
2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126777192
2-[4-[3-(5-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 72689425
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone
CID 6186038

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 139666425) is 1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCOc3c(C4=CSC5=NCCN45)cc(Cl)cc32)cc1OC.
What is the InChIKey of 1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LKTOSEWMJJICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-30-20-5-3-15(11-21(20)31-2)4-6-22(29)27-9-10-32-23-17(12-16(25)13-18(23)27)19-14-33-24-26-7-8-28(19)24/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of 1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 483.98 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-8-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 139666425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).