methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate

C18H19N3O6S3 — CID 3871627

IUPACmethyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)oc3C)cc2s1
InChIInChI=1S/C18H19N3O6S3/c1-10-12(8-16(27-10)30(24,25)21(2)3)17(23)19-11-5-6-13-14(7-11)29-18(20-13)28-9-15(22)26-4/h5-8H,9H2,1-4H3,(H,19,23)
InChIKeyNTJDPUNMDDJQLY-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.97
Rot. Bonds7

About methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate

methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 3871627) has the molecular formula C18H19N3O6S3 and a molecular weight of 469.57 g/mol. Its IUPAC name is methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID3871627
Molecular FormulaC18H19N3O6S3
Molecular Weight469.57 g/mol
Exact Mass469.04
IUPAC Namemethyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)oc3C)cc2s1
InChIInChI=1S/C18H19N3O6S3/c1-10-12(8-16(27-10)30(24,25)21(2)3)17(23)19-11-5-6-13-14(7-11)29-18(20-13)28-9-15(22)26-4/h5-8H,9H2,1-4H3,(H,19,23)
InChIKeyNTJDPUNMDDJQLY-UHFFFAOYSA-N
XLogP2.97
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-(dimethylsulfamoyl)-2-methylfuran-3-carboxamide
CID 3574370
methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3730646
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613269
N-[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]-2-methylsulfonylbenzamide
CID 5019530
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3750114
2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 5134697

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 3871627) is methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)oc3C)cc2s1.
What is the InChIKey of methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The InChIKey is NTJDPUNMDDJQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S3/c1-10-12(8-16(27-10)30(24,25)21(2)3)17(23)19-11-5-6-13-14(7-11)29-18(20-13)28-9-15(22)26-4/h5-8H,9H2,1-4H3,(H,19,23).
What are the key properties of methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate has a molecular weight of 469.57 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3871627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).