methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate

C18H15ClN4O2S — CID 86656858

IUPACmethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate
SMILESCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H15ClN4O2S/c1-3-23-14-7-4-10(16(24)25-2)8-13(14)20-17(23)22-18-21-12-6-5-11(19)9-15(12)26-18/h4-9H,3H2,1-2H3,(H,20,21,22)
InChIKeyVBBZWRFQXHSKMX-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.85
Rot. Bonds4

About methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate

methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate (PubChem CID 86656858) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate
PubChem CID86656858
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Namemethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate
SMILESCCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H15ClN4O2S/c1-3-23-14-7-4-10(16(24)25-2)8-13(14)20-17(23)22-18-21-12-6-5-11(19)9-15(12)26-18/h4-9H,3H2,1-2H3,(H,20,21,22)
InChIKeyVBBZWRFQXHSKMX-UHFFFAOYSA-N
XLogP4.85
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate (CID 86656858) is methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate is CCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is VBBZWRFQXHSKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c1-3-23-14-7-4-10(16(24)25-2)8-13(14)20-17(23)22-18-21-12-6-5-11(19)9-15(12)26-18/h4-9H,3H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate?
methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 386.86 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 86656858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).