ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate

C14H12ClN3O2S — CID 18367747

IUPACethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate
SMILESCCOC(=O)n1c(-c2nccs2)c(N)c2ccc(Cl)cc21
InChIInChI=1S/C14H12ClN3O2S/c1-2-20-14(19)18-10-7-8(15)3-4-9(10)11(16)12(18)13-17-5-6-21-13/h3-7H,2,16H2,1H3
InChIKeyKRMFYJFXCKICSD-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.01
Rot. Bonds2

About ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate

ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate (PubChem CID 18367747) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate
PubChem CID18367747
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Nameethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate
SMILESCCOC(=O)n1c(-c2nccs2)c(N)c2ccc(Cl)cc21
InChIInChI=1S/C14H12ClN3O2S/c1-2-20-14(19)18-10-7-8(15)3-4-9(10)11(16)12(18)13-17-5-6-21-13/h3-7H,2,16H2,1H3
InChIKeyKRMFYJFXCKICSD-UHFFFAOYSA-N
XLogP4.01
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate?
The IUPAC name of ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate (CID 18367747) is ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate?
The canonical SMILES for ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate is CCOC(=O)n1c(-c2nccs2)c(N)c2ccc(Cl)cc21.
What is the InChIKey of ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate?
The InChIKey is KRMFYJFXCKICSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-2-20-14(19)18-10-7-8(15)3-4-9(10)11(16)12(18)13-17-5-6-21-13/h3-7H,2,16H2,1H3.
What are the key properties of ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate?
ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate has a molecular weight of 321.79 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-chloro-2-(1,3-thiazol-2-yl)indole-1-carboxylate is sourced from PubChem (CID 18367747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).