ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate

C19H20N4O5S — CID 51829831

IUPACethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)n1
InChIInChI=1S/C19H20N4O5S/c1-2-28-16(25)9-11-10-29-19(20-11)23-15(24)8-7-14-18(27)21-13-6-4-3-5-12(13)17(26)22-14/h3-6,10,14H,2,7-9H2,1H3,(H,21,27)(H,22,26)(H,20,23,24)/t14-/m1/s1
InChIKeyLTSCUEPOWQSRRK-CQSZACIVSA-N
MW416.46 g/mol
LogP1.72
Rot. Bonds7

About ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 51829831) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID51829831
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Nameethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)n1
InChIInChI=1S/C19H20N4O5S/c1-2-28-16(25)9-11-10-29-19(20-11)23-15(24)8-7-14-18(27)21-13-6-4-3-5-12(13)17(26)22-14/h3-6,10,14H,2,7-9H2,1H3,(H,21,27)(H,22,26)(H,20,23,24)/t14-/m1/s1
InChIKeyLTSCUEPOWQSRRK-CQSZACIVSA-N
XLogP1.72
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate (CID 51829831) is ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)n1.
What is the InChIKey of ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is LTSCUEPOWQSRRK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-2-28-16(25)9-11-10-29-19(20-11)23-15(24)8-7-14-18(27)21-13-6-4-3-5-12(13)17(26)22-14/h3-6,10,14H,2,7-9H2,1H3,(H,21,27)(H,22,26)(H,20,23,24)/t14-/m1/s1.
What are the key properties of ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 416.46 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 51829831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).