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

C23H19FN4O5S — CID 97265899

IUPACmethyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)sc1-c1ccc(F)cc1
InChIInChI=1S/C23H19FN4O5S/c1-33-22(32)18-19(12-6-8-13(24)9-7-12)34-23(28-18)27-17(29)11-10-16-21(31)25-15-5-3-2-4-14(15)20(30)26-16/h2-9,16H,10-11H2,1H3,(H,25,31)(H,26,30)(H,27,28,29)/t16-/m0/s1
InChIKeyRACQKSMMYHJVTG-INIZCTEOSA-N
MW482.49 g/mol
LogP3.21
Rot. Bonds6

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

methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 97265899) has the molecular formula C23H19FN4O5S and a molecular weight of 482.49 g/mol. Its IUPAC name is methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID97265899
Molecular FormulaC23H19FN4O5S
Molecular Weight482.49 g/mol
Exact Mass482.11
IUPAC Namemethyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)sc1-c1ccc(F)cc1
InChIInChI=1S/C23H19FN4O5S/c1-33-22(32)18-19(12-6-8-13(24)9-7-12)34-23(28-18)27-17(29)11-10-16-21(31)25-15-5-3-2-4-14(15)20(30)26-16/h2-9,16H,10-11H2,1H3,(H,25,31)(H,26,30)(H,27,28,29)/t16-/m0/s1
InChIKeyRACQKSMMYHJVTG-INIZCTEOSA-N
XLogP3.21
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 97265899) is methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)sc1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is RACQKSMMYHJVTG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19FN4O5S/c1-33-22(32)18-19(12-6-8-13(24)9-7-12)34-23(28-18)27-17(29)11-10-16-21(31)25-15-5-3-2-4-14(15)20(30)26-16/h2-9,16H,10-11H2,1H3,(H,25,31)(H,26,30)(H,27,28,29)/t16-/m0/s1.
What are the key properties of methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 97265899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).