6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one

C18H20ClNO6S — CID 171911644

IUPAC6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2cc(Cl)c(OC(C)C(=O)N3CCS(=O)(=O)CC3)cc2oc1=O
InChIInChI=1S/C18H20ClNO6S/c1-10-11(2)18(22)26-15-9-16(14(19)8-13(10)15)25-12(3)17(21)20-4-6-27(23,24)7-5-20/h8-9,12H,4-7H2,1-3H3
InChIKeyZMNDVPGEPLHGOA-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.09
Rot. Bonds3

About 6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one

6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one (PubChem CID 171911644) has the molecular formula C18H20ClNO6S and a molecular weight of 413.88 g/mol. Its IUPAC name is 6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
PubChem CID171911644
Molecular FormulaC18H20ClNO6S
Molecular Weight413.88 g/mol
Exact Mass413.07
IUPAC Name6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2cc(Cl)c(OC(C)C(=O)N3CCS(=O)(=O)CC3)cc2oc1=O
InChIInChI=1S/C18H20ClNO6S/c1-10-11(2)18(22)26-15-9-16(14(19)8-13(10)15)25-12(3)17(21)20-4-6-27(23,24)7-5-20/h8-9,12H,4-7H2,1-3H3
InChIKeyZMNDVPGEPLHGOA-UHFFFAOYSA-N
XLogP2.09
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-methyl-7-[1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]oxychromen-2-one
CID 171912306
ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 681430
6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545511
6-chloro-3-hexyl-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545512
7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171915165
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
7-[1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171912849
5-[1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
CID 171916302
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399
2-[4-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 171386982

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
The IUPAC name of 6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one (CID 171911644) is 6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
The canonical SMILES for 6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one is Cc1c(C)c2cc(Cl)c(OC(C)C(=O)N3CCS(=O)(=O)CC3)cc2oc1=O.
What is the InChIKey of 6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
The InChIKey is ZMNDVPGEPLHGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO6S/c1-10-11(2)18(22)26-15-9-16(14(19)8-13(10)15)25-12(3)17(21)20-4-6-27(23,24)7-5-20/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one has a molecular weight of 413.88 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one is sourced from PubChem (CID 171911644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).