ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C19H16F3N3O2S — CID 68756698

IUPACethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3C(C)C)nc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O2S/c1-4-27-18(26)15-16(19(20,21)22)24-17(28-15)11-5-6-14-13(7-11)12(8-23)9-25(14)10(2)3/h5-7,9-10H,4H2,1-3H3
InChIKeyMQTNXURZQMUJSO-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.41
Rot. Bonds4

About ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 68756698) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID68756698
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Nameethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3C(C)C)nc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O2S/c1-4-27-18(26)15-16(19(20,21)22)24-17(28-15)11-5-6-14-13(7-11)12(8-23)9-25(14)10(2)3/h5-7,9-10H,4H2,1-3H3
InChIKeyMQTNXURZQMUJSO-UHFFFAOYSA-N
XLogP5.41
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 68756698) is ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3C(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is MQTNXURZQMUJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-4-27-18(26)15-16(19(20,21)22)24-17(28-15)11-5-6-14-13(7-11)12(8-23)9-25(14)10(2)3/h5-7,9-10H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-1-propan-2-ylindol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68756698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).