2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid

C18H20N4O2S — CID 155083802

IUPAC2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3c(s2)CC(C)(C)CC3)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H20N4O2S/c1-18(2)7-6-11-14(9-18)25-17(20-11)21-16-19-12-8-10(15(23)24)4-5-13(12)22(16)3/h4-5,8H,6-7,9H2,1-3H3,(H,23,24)(H,19,20,21)
InChIKeyBDLSVGJKIGNUAG-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.99
Rot. Bonds3

About 2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid

2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 155083802) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID155083802
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3c(s2)CC(C)(C)CC3)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H20N4O2S/c1-18(2)7-6-11-14(9-18)25-17(20-11)21-16-19-12-8-10(15(23)24)4-5-13(12)22(16)3/h4-5,8H,6-7,9H2,1-3H3,(H,23,24)(H,19,20,21)
InChIKeyBDLSVGJKIGNUAG-UHFFFAOYSA-N
XLogP3.99
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid (CID 155083802) is 2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid is Cn1c(Nc2nc3c(s2)CC(C)(C)CC3)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is BDLSVGJKIGNUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-18(2)7-6-11-14(9-18)25-17(20-11)21-16-19-12-8-10(15(23)24)4-5-13(12)22(16)3/h4-5,8H,6-7,9H2,1-3H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid?
2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).