2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide

C21H22ClN5O3S — CID 87360622

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
SMILESCOCCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2C
InChIInChI=1S/C21H22ClN5O3S/c1-27-17-6-3-13(19(28)23-7-8-30-10-9-29-2)11-16(17)24-20(27)26-21-25-15-5-4-14(22)12-18(15)31-21/h3-6,11-12H,7-10H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyXYTLDGJKTPSJJT-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.97
Rot. Bonds9

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 87360622) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID87360622
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
SMILESCOCCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2C
InChIInChI=1S/C21H22ClN5O3S/c1-27-17-6-3-13(19(28)23-7-8-30-10-9-29-2)11-16(17)24-20(27)26-21-25-15-5-4-14(22)12-18(15)31-21/h3-6,11-12H,7-10H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyXYTLDGJKTPSJJT-UHFFFAOYSA-N
XLogP3.97
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 163565007
N-(2-methoxyethyl)-1-methyl-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
CID 86656831
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
CID 87360848
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide
CID 87359906
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
CID 58397420
methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 87360258
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360034
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-methoxyethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide
CID 134445485
4-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 87360450
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[2-oxo-2-[[(3R)-piperidin-3-yl]amino]ethyl]benzimidazole-5-carboxamide
CID 87360056
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 86656923
4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397724

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide (CID 87360622) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide is COCCOCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2C.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is XYTLDGJKTPSJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-27-17-6-3-13(19(28)23-7-8-30-10-9-29-2)11-16(17)24-20(27)26-21-25-15-5-4-14(22)12-18(15)31-21/h3-6,11-12H,7-10H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 87360622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).