ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

C27H18F6N2O2S — CID 59066216

IUPACethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H18F6N2O2S/c1-2-37-25(36)23-22(24-34-19-13-17(27(31,32)33)10-11-21(19)38-24)18-8-3-4-9-20(18)35(23)14-15-6-5-7-16(12-15)26(28,29)30/h3-13H,2,14H2,1H3
InChIKeyVUYPOSQHTKKLFC-UHFFFAOYSA-N
MW548.51 g/mol
LogP8.18
Rot. Bonds5

About ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 59066216) has the molecular formula C27H18F6N2O2S and a molecular weight of 548.51 g/mol. Its IUPAC name is ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
PubChem CID59066216
Molecular FormulaC27H18F6N2O2S
Molecular Weight548.51 g/mol
Exact Mass548.10
IUPAC Nameethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H18F6N2O2S/c1-2-37-25(36)23-22(24-34-19-13-17(27(31,32)33)10-11-21(19)38-24)18-8-3-4-9-20(18)35(23)14-15-6-5-7-16(12-15)26(28,29)30/h3-13H,2,14H2,1H3
InChIKeyVUYPOSQHTKKLFC-UHFFFAOYSA-N
XLogP8.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate with MolForge

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Related Compounds

3-[5-(Trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 10142739
3-(1-Benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
CID 10182445
Ethyl 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoroindole-2-carboxylate
CID 15978986
Ethyl 5-fluoro-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2-carboxylate
CID 15979102
Tert-butyl 3-(5-bromo-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676738
Tert-butyl 3-(5-acetyl-1,3-thiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676792
Ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676831
ethyl 6-[(2,4-difluorophenyl)methyl]-2-methyl-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate
CID 25173144
ethyl 6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylate
CID 25173145
Ethyl 3-(1-benzothiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 59066191
Ethyl 5-trifluoromethyl-1-[(thiazol-2-yl)]methyl-1H-indole-2-carboxylate
CID 66888728
5-fluoro-1-(5-fluoro-benzo[b]thiophen-3-ylmethyl)-3-methylaminomethyl-1H-indole-2-carboxylic acid ethyl ester
CID 68577584

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 59066216) is ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is CCOC(=O)c1c(-c2nc3cc(C(F)(F)F)ccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
The InChIKey is VUYPOSQHTKKLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N2O2S/c1-2-37-25(36)23-22(24-34-19-13-17(27(31,32)33)10-11-21(19)38-24)18-8-3-4-9-20(18)35(23)14-15-6-5-7-16(12-15)26(28,29)30/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?
ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 548.51 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 59066216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).