1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate

C22H15N3O2S — CID 12935499

IUPAC1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)Oc3nc4ccccc4s3)ccc2n1-c1ccccc1
InChIInChI=1S/C22H15N3O2S/c1-14-23-18-13-15(11-12-19(18)25(14)16-7-3-2-4-8-16)21(26)27-22-24-17-9-5-6-10-20(17)28-22/h2-13H,1H3
InChIKeyJYWOWXIDJYIUMB-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.16
Rot. Bonds3

About 1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate

1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 12935499) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID12935499
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Name1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)Oc3nc4ccccc4s3)ccc2n1-c1ccccc1
InChIInChI=1S/C22H15N3O2S/c1-14-23-18-13-15(11-12-19(18)25(14)16-7-3-2-4-8-16)21(26)27-22-24-17-9-5-6-10-20(17)28-22/h2-13H,1H3
InChIKeyJYWOWXIDJYIUMB-UHFFFAOYSA-N
XLogP5.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(2-thiazolyl)-
CID 491110
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
AG205
CID 4373083
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(5-methyl-2-thienyl)-
CID 491105
Methyl 3-imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoate
CID 12926136
1-Cyclohexyl-2-(5-ethyl-thiophen-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386464
2-(5-Carboxy-thiophen-2-yl)-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 44386513
Ethyl 1,2-diphenyl-1h-benzo[d]imidazole-5-carboxylate
CID 90682074
methyl 2-(2-thienyl)-1H-benzimidazole-5-carboxylate
CID 3008659
Ethyl 4-((3-((4-(ethoxycarbonyl)phenyl)imino)[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidene)amino)benzoate
CID 381172
2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
CID 70664995

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 12935499) is 1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)Oc3nc4ccccc4s3)ccc2n1-c1ccccc1.
What is the InChIKey of 1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is JYWOWXIDJYIUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c1-14-23-18-13-15(11-12-19(18)25(14)16-7-3-2-4-8-16)21(26)27-22-24-17-9-5-6-10-20(17)28-22/h2-13H,1H3.
What are the key properties of 1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate?
1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 12935499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).