1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one

C22H23ClN4O3S — CID 42164867

IUPAC1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CNCc2cn3cc(C)sc3n2)cc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H23ClN4O3S/c1-13(23)10-27-18-7-20(30-4)19(29-3)6-15(18)5-16(21(27)28)8-24-9-17-12-26-11-14(2)31-22(26)25-17/h5-7,11-12,24H,1,8-10H2,2-4H3
InChIKeyFNGKBAHTYUFMKK-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.08
Rot. Bonds8

About 1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one

1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one (PubChem CID 42164867) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one
PubChem CID42164867
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CNCc2cn3cc(C)sc3n2)cc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H23ClN4O3S/c1-13(23)10-27-18-7-20(30-4)19(29-3)6-15(18)5-16(21(27)28)8-24-9-17-12-26-11-14(2)31-22(26)25-17/h5-7,11-12,24H,1,8-10H2,2-4H3
InChIKeyFNGKBAHTYUFMKK-UHFFFAOYSA-N
XLogP4.08
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one?
The IUPAC name of 1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one (CID 42164867) is 1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one is C=C(Cl)Cn1c(=O)c(CNCc2cn3cc(C)sc3n2)cc2cc(OC)c(OC)cc21.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one?
The InChIKey is FNGKBAHTYUFMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-13(23)10-27-18-7-20(30-4)19(29-3)6-15(18)5-16(21(27)28)8-24-9-17-12-26-11-14(2)31-22(26)25-17/h5-7,11-12,24H,1,8-10H2,2-4H3.
What are the key properties of 1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one?
1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one has a molecular weight of 458.97 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-6,7-dimethoxy-3-[[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylamino]methyl]quinolin-2-one is sourced from PubChem (CID 42164867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).