methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate

C24H26ClN5O4S — CID 86656973

IUPACmethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H26ClN5O4S/c1-24(2,3)34-23(32)29(4)10-11-30-18-9-6-14(20(31)33-5)12-17(18)26-21(30)28-22-27-16-8-7-15(25)13-19(16)35-22/h6-9,12-13H,10-11H2,1-5H3,(H,26,27,28)
InChIKeyXFCBQSRISZGETM-UHFFFAOYSA-N
MW516.02 g/mol
LogP5.70
Rot. Bonds6

About methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate

methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate (PubChem CID 86656973) has the molecular formula C24H26ClN5O4S and a molecular weight of 516.02 g/mol. Its IUPAC name is methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate
PubChem CID86656973
Molecular FormulaC24H26ClN5O4S
Molecular Weight516.02 g/mol
Exact Mass515.14
IUPAC Namemethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H26ClN5O4S/c1-24(2,3)34-23(32)29(4)10-11-30-18-9-6-14(20(31)33-5)12-17(18)26-21(30)28-22-27-16-8-7-15(25)13-19(16)35-22/h6-9,12-13H,10-11H2,1-5H3,(H,26,27,28)
InChIKeyXFCBQSRISZGETM-UHFFFAOYSA-N
XLogP5.70
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate (CID 86656973) is methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate?
The InChIKey is XFCBQSRISZGETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4S/c1-24(2,3)34-23(32)29(4)10-11-30-18-9-6-14(20(31)33-5)12-17(18)26-21(30)28-22-27-16-8-7-15(25)13-19(16)35-22/h6-9,12-13H,10-11H2,1-5H3,(H,26,27,28).
What are the key properties of methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate?
methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate has a molecular weight of 516.02 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 86656973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).