ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate

C21H20N2O2S — CID 118096604

IUPACethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc3c(c2)CCC3)nc1-c1ccccc1
InChIInChI=1S/C21H20N2O2S/c1-2-25-20(24)19-18(15-7-4-3-5-8-15)23-21(26-19)22-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,22,23)
InChIKeyKMUUQZNYKBEQFC-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.22
Rot. Bonds5

About ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 118096604) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID118096604
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Nameethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc3c(c2)CCC3)nc1-c1ccccc1
InChIInChI=1S/C21H20N2O2S/c1-2-25-20(24)19-18(15-7-4-3-5-8-15)23-21(26-19)22-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,22,23)
InChIKeyKMUUQZNYKBEQFC-UHFFFAOYSA-N
XLogP5.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate (CID 118096604) is ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc3c(c2)CCC3)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is KMUUQZNYKBEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-2-25-20(24)19-18(15-7-4-3-5-8-15)23-21(26-19)22-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,22,23).
What are the key properties of ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1H-inden-5-ylamino)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118096604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).