ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate

C18H19N3O4S — CID 43816449

IUPACethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(C)=O)c(C)s1
InChIInChI=1S/C18H19N3O4S/c1-4-25-17(24)16(23)20-18-19-15(10(2)26-18)13-5-6-14-12(9-13)7-8-21(14)11(3)22/h5-6,9H,4,7-8H2,1-3H3,(H,19,20,23)
InChIKeyUTVCFTCHAREOBJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate

ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate (PubChem CID 43816449) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate
PubChem CID43816449
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Nameethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(C)=O)c(C)s1
InChIInChI=1S/C18H19N3O4S/c1-4-25-17(24)16(23)20-18-19-15(10(2)26-18)13-5-6-14-12(9-13)7-8-21(14)11(3)22/h5-6,9H,4,7-8H2,1-3H3,(H,19,20,23)
InChIKeyUTVCFTCHAREOBJ-UHFFFAOYSA-N
XLogP2.53
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate (CID 43816449) is ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(C)=O)c(C)s1.
What is the InChIKey of ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is UTVCFTCHAREOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-4-25-17(24)16(23)20-18-19-15(10(2)26-18)13-5-6-14-12(9-13)7-8-21(14)11(3)22/h5-6,9H,4,7-8H2,1-3H3,(H,19,20,23).
What are the key properties of ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 373.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 43816449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).