methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate

C20H18ClN5O3S — CID 87360258

IUPACmethyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2C
InChIInChI=1S/C20H18ClN5O3S/c1-10(18(28)29-3)22-17(27)11-4-7-15-14(8-11)23-19(26(15)2)25-20-24-13-6-5-12(21)9-16(13)30-20/h4-10H,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyULBWZJYDMFXEGI-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate

methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (PubChem CID 87360258) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
PubChem CID87360258
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Namemethyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2C
InChIInChI=1S/C20H18ClN5O3S/c1-10(18(28)29-3)22-17(27)11-4-7-15-14(8-11)23-19(26(15)2)25-20-24-13-6-5-12(21)9-16(13)30-20/h4-10H,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyULBWZJYDMFXEGI-UHFFFAOYSA-N
XLogP3.87
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate with MolForge

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Related Compounds

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
(2S)-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 58397518
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 163565007
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]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360034
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
CID 58397420
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazole-5-carboxylate
CID 86656917
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-piperazin-1-ylethyl)benzimidazole-5-carboxamide;hydrochloride
CID 87360848
1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87361154
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]benzimidazole-5-carboxamide
CID 87359906
tert-butyl 4-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 86656953
[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 58397813

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (CID 87360258) is methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(Cl)cc3s1)n2C.
What is the InChIKey of methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is ULBWZJYDMFXEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-10(18(28)29-3)22-17(27)11-4-7-15-14(8-11)23-19(26(15)2)25-20-24-13-6-5-12(21)9-16(13)30-20/h4-10H,1-3H3,(H,22,27)(H,23,24,25).
What are the key properties of methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 443.92 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 87360258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).