ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate

C22H19N5O3S — CID 123929179

IUPACethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3csc(-c4ccc5c(c4)CCN5)n3)[nH]c2c1
InChIInChI=1S/C22H19N5O3S/c1-2-30-21(29)14-4-6-16-17(10-14)26-22(25-16)27-19(28)18-11-31-20(24-18)13-3-5-15-12(9-13)7-8-23-15/h3-6,9-11,23H,2,7-8H2,1H3,(H2,25,26,27,28)
InChIKeyFLVPZVFFPYZZPY-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.08
Rot. Bonds5

About ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate

ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate (PubChem CID 123929179) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate
PubChem CID123929179
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Nameethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3csc(-c4ccc5c(c4)CCN5)n3)[nH]c2c1
InChIInChI=1S/C22H19N5O3S/c1-2-30-21(29)14-4-6-16-17(10-14)26-22(25-16)27-19(28)18-11-31-20(24-18)13-3-5-15-12(9-13)7-8-23-15/h3-6,9-11,23H,2,7-8H2,1H3,(H2,25,26,27,28)
InChIKeyFLVPZVFFPYZZPY-UHFFFAOYSA-N
XLogP4.08
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate (CID 123929179) is ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3csc(-c4ccc5c(c4)CCN5)n3)[nH]c2c1.
What is the InChIKey of ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate?
The InChIKey is FLVPZVFFPYZZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-2-30-21(29)14-4-6-16-17(10-14)26-22(25-16)27-19(28)18-11-31-20(24-18)13-3-5-15-12(9-13)7-8-23-15/h3-6,9-11,23H,2,7-8H2,1H3,(H2,25,26,27,28).
What are the key properties of ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate?
ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carbonyl]amino]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 123929179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).