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

C18H18N4O5S — CID 90489228

IUPACethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)n1
InChIInChI=1S/C18H18N4O5S/c1-2-27-15(24)7-10-9-28-18(19-10)22-14(23)8-13-17(26)20-12-6-4-3-5-11(12)16(25)21-13/h3-6,9,13H,2,7-8H2,1H3,(H,20,26)(H,21,25)(H,19,22,23)/t13-/m1/s1
InChIKeyLFBMRGKHQWYDSA-CYBMUJFWSA-N
MW402.43 g/mol
LogP1.33
Rot. Bonds6

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

ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 90489228) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID90489228
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Nameethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)n1
InChIInChI=1S/C18H18N4O5S/c1-2-27-15(24)7-10-9-28-18(19-10)22-14(23)8-13-17(26)20-12-6-4-3-5-11(12)16(25)21-13/h3-6,9,13H,2,7-8H2,1H3,(H,20,26)(H,21,25)(H,19,22,23)/t13-/m1/s1
InChIKeyLFBMRGKHQWYDSA-CYBMUJFWSA-N
XLogP1.33
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 90489228) is ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)n1.
What is the InChIKey of ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is LFBMRGKHQWYDSA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-2-27-15(24)7-10-9-28-18(19-10)22-14(23)8-13-17(26)20-12-6-4-3-5-11(12)16(25)21-13/h3-6,9,13H,2,7-8H2,1H3,(H,20,26)(H,21,25)(H,19,22,23)/t13-/m1/s1.
What are the key properties of ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 402.43 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 90489228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).