methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate

C18H22N2O4S2 — CID 5004223

IUPACmethyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(NC(=O)C3CCC(OC)CC3)cc2s1
InChIInChI=1S/C18H22N2O4S2/c1-23-13-6-3-11(4-7-13)17(22)19-12-5-8-14-15(9-12)26-18(20-14)25-10-16(21)24-2/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3,(H,19,22)
InChIKeyCKJIIULSJSTMJS-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.71
Rot. Bonds6

About methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate

methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 5004223) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID5004223
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Namemethyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(NC(=O)C3CCC(OC)CC3)cc2s1
InChIInChI=1S/C18H22N2O4S2/c1-23-13-6-3-11(4-7-13)17(22)19-12-5-8-14-15(9-12)26-18(20-14)25-10-16(21)24-2/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3,(H,19,22)
InChIKeyCKJIIULSJSTMJS-UHFFFAOYSA-N
XLogP3.71
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)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

methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3750114
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3730646
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613269
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751835
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;methoxycyclobutane
CID 177333382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 5004223) is methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2ccc(NC(=O)C3CCC(OC)CC3)cc2s1.
What is the InChIKey of methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The InChIKey is CKJIIULSJSTMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-23-13-6-3-11(4-7-13)17(22)19-12-5-8-14-15(9-12)26-18(20-14)25-10-16(21)24-2/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3,(H,19,22).
What are the key properties of methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate has a molecular weight of 394.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 5004223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).