ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C19H20N4O5S — CID 75465778

IUPACethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc1C
InChIInChI=1S/C19H20N4O5S/c1-3-28-18(27)15-10(2)20-19(29-15)23-14(24)9-8-13-17(26)21-12-7-5-4-6-11(12)16(25)22-13/h4-7,13H,3,8-9H2,1-2H3,(H,21,26)(H,22,25)(H,20,23,24)/t13-/m1/s1
InChIKeyVLNNWSPXEJISMI-CYBMUJFWSA-N
MW416.46 g/mol
LogP2.10
Rot. Bonds6

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

ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 75465778) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID75465778
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Nameethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc1C
InChIInChI=1S/C19H20N4O5S/c1-3-28-18(27)15-10(2)20-19(29-15)23-14(24)9-8-13-17(26)21-12-7-5-4-6-11(12)16(25)22-13/h4-7,13H,3,8-9H2,1-2H3,(H,21,26)(H,22,25)(H,20,23,24)/t13-/m1/s1
InChIKeyVLNNWSPXEJISMI-CYBMUJFWSA-N
XLogP2.10
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 75465778) is ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc1C.
What is the InChIKey of ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VLNNWSPXEJISMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-3-28-18(27)15-10(2)20-19(29-15)23-14(24)9-8-13-17(26)21-12-7-5-4-6-11(12)16(25)22-13/h4-7,13H,3,8-9H2,1-2H3,(H,21,26)(H,22,25)(H,20,23,24)/t13-/m1/s1.
What are the key properties of ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 75465778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).