ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate

C21H17ClN2O2S2 — CID 66765708

IUPACethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2c(C)n(-c3cnsc3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C21H17ClN2O2S2/c1-3-26-21(25)14-5-4-6-17(9-14)28-20-13(2)24(16-11-23-27-12-16)19-10-15(22)7-8-18(19)20/h4-12H,3H2,1-2H3
InChIKeySGEFOQLCKZGZSY-UHFFFAOYSA-N
MW428.97 g/mol
LogP6.38
Rot. Bonds5

About ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate

ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate (PubChem CID 66765708) has the molecular formula C21H17ClN2O2S2 and a molecular weight of 428.97 g/mol. Its IUPAC name is ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate
PubChem CID66765708
Molecular FormulaC21H17ClN2O2S2
Molecular Weight428.97 g/mol
Exact Mass428.04
IUPAC Nameethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2c(C)n(-c3cnsc3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C21H17ClN2O2S2/c1-3-26-21(25)14-5-4-6-17(9-14)28-20-13(2)24(16-11-23-27-12-16)19-10-15(22)7-8-18(19)20/h4-12H,3H2,1-2H3
InChIKeySGEFOQLCKZGZSY-UHFFFAOYSA-N
XLogP6.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate?
The IUPAC name of ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate (CID 66765708) is ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate.
What is the SMILES notation for ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate?
The canonical SMILES for ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate is CCOC(=O)c1cccc(Sc2c(C)n(-c3cnsc3)c3cc(Cl)ccc23)c1.
What is the InChIKey of ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate?
The InChIKey is SGEFOQLCKZGZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S2/c1-3-26-21(25)14-5-4-6-17(9-14)28-20-13(2)24(16-11-23-27-12-16)19-10-15(22)7-8-18(19)20/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate?
ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate has a molecular weight of 428.97 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-chloro-2-methyl-1-(1,2-thiazol-4-yl)indol-3-yl]sulfanylbenzoate is sourced from PubChem (CID 66765708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).