1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one

C21H21ClN4O3S — CID 58397483

IUPAC1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2ccc(C(=O)CCCOCCO)cc21
InChIInChI=1S/C21H21ClN4O3S/c1-26-17-11-13(18(28)3-2-9-29-10-8-27)4-6-15(17)23-20(26)25-21-24-16-7-5-14(22)12-19(16)30-21/h4-7,11-12,27H,2-3,8-10H2,1H3,(H,23,24,25)
InChIKeyJAPYFWQFFGWOKN-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.55
Rot. Bonds9

About 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one (PubChem CID 58397483) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one.

Molecular Properties

Compound Name1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
PubChem CID58397483
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2ccc(C(=O)CCCOCCO)cc21
InChIInChI=1S/C21H21ClN4O3S/c1-26-17-11-13(18(28)3-2-9-29-10-8-27)4-6-15(17)23-20(26)25-21-24-16-7-5-14(22)12-19(16)30-21/h4-7,11-12,27H,2-3,8-10H2,1H3,(H,23,24,25)
InChIKeyJAPYFWQFFGWOKN-UHFFFAOYSA-N
XLogP4.55
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.55
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

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
4-(2-aminoethoxy)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397714
4-(2-methoxyethoxy)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397724
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-methoxyethoxy)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360622
4-ethoxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397719
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-piperazin-1-ylbutane-1,4-dione
CID 58397444
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-thiomorpholin-4-ylbutane-1,4-dione
CID 58397844
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 163565007
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 58397389
5-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397711
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)butane-1,4-dione
CID 58397610

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one?
The IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one (CID 58397483) is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one.
What is the SMILES notation for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one?
The canonical SMILES for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2ccc(C(=O)CCCOCCO)cc21.
What is the InChIKey of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one?
The InChIKey is JAPYFWQFFGWOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-26-17-11-13(18(28)3-2-9-29-10-8-27)4-6-15(17)23-20(26)25-21-24-16-7-5-14(22)12-19(16)30-21/h4-7,11-12,27H,2-3,8-10H2,1H3,(H,23,24,25).
What are the key properties of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one?
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one has a molecular weight of 444.94 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one is sourced from PubChem (CID 58397483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).