2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

C19H23ClN2O5S — CID 67825210

IUPAC2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)c1cc(OCc2ccc(CN(C)C)o2)cc2c1C(=O)N(CCl)S2(=O)=O
InChIInChI=1S/C19H23ClN2O5S/c1-12(2)16-7-15(26-10-14-6-5-13(27-14)9-21(3)4)8-17-18(16)19(23)22(11-20)28(17,24)25/h5-8,12H,9-11H2,1-4H3
InChIKeyXKOWCBVJZSHIHS-UHFFFAOYSA-N
MW426.92 g/mol
LogP3.38
Rot. Bonds7

About 2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 67825210) has the molecular formula C19H23ClN2O5S and a molecular weight of 426.92 g/mol. Its IUPAC name is 2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID67825210
Molecular FormulaC19H23ClN2O5S
Molecular Weight426.92 g/mol
Exact Mass426.10
IUPAC Name2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)c1cc(OCc2ccc(CN(C)C)o2)cc2c1C(=O)N(CCl)S2(=O)=O
InChIInChI=1S/C19H23ClN2O5S/c1-12(2)16-7-15(26-10-14-6-5-13(27-14)9-21(3)4)8-17-18(16)19(23)22(11-20)28(17,24)25/h5-8,12H,9-11H2,1-4H3
InChIKeyXKOWCBVJZSHIHS-UHFFFAOYSA-N
XLogP3.38
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-carbamimidoyl-4-chloro-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-N-methyl-1H-indole-2-carboxamide
CID 70215828
[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]furan-2-yl]methanamine
CID 62454908
[5-[(dimethylamino)methyl]furan-2-yl]methyl 3-oxobutanoate
CID 14839076
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 19460541
3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-N,N-dimethylpropan-1-amine
CID 170867232
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19460792
5-[(3-chlorophenoxy)methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 19446135
[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanamine
CID 115402732
[4-ethoxy-6-(2-hydroxyethoxy)-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl 2,6-dichlorobenzoate
CID 70044141
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19458444
N-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methyl]propan-2-amine
CID 62453746
[5-[(dimethylamino)methyl]furan-2-yl]methyl 2-aminoethanesulfonate
CID 154400451

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 67825210) is 2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is CC(C)c1cc(OCc2ccc(CN(C)C)o2)cc2c1C(=O)N(CCl)S2(=O)=O.
What is the InChIKey of 2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is XKOWCBVJZSHIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5S/c1-12(2)16-7-15(26-10-14-6-5-13(27-14)9-21(3)4)8-17-18(16)19(23)22(11-20)28(17,24)25/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 426.92 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-[[5-[(dimethylamino)methyl]furan-2-yl]methoxy]-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 67825210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).