2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

C23H19BrFN5O2S2 — CID 92535467

IUPAC2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(SCC(=O)N3N=C(c4ccc(Br)cc4)C[C@H]3c3ccc(F)cc3)SC2=N1
InChIInChI=1S/C23H19BrFN5O2S2/c24-16-7-3-14(4-8-16)18-12-19(15-5-9-17(25)10-6-15)30(27-18)21(32)13-33-23-28-29-11-1-2-20(31)26-22(29)34-23/h3-10,19H,1-2,11-13H2/t19-/m0/s1
InChIKeyOUVRBKQDWVKDRG-IBGZPJMESA-N
MW560.47 g/mol
LogP5.00
Rot. Bonds4

About 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one

2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (PubChem CID 92535467) has the molecular formula C23H19BrFN5O2S2 and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.

Molecular Properties

Compound Name2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
PubChem CID92535467
Molecular FormulaC23H19BrFN5O2S2
Molecular Weight560.47 g/mol
Exact Mass559.01
IUPAC Name2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one
SMILESO=C1CCCN2N=C(SCC(=O)N3N=C(c4ccc(Br)cc4)C[C@H]3c3ccc(F)cc3)SC2=N1
InChIInChI=1S/C23H19BrFN5O2S2/c24-16-7-3-14(4-8-16)18-12-19(15-5-9-17(25)10-6-15)30(27-18)21(32)13-33-23-28-29-11-1-2-20(31)26-22(29)34-23/h3-10,19H,1-2,11-13H2/t19-/m0/s1
InChIKeyOUVRBKQDWVKDRG-IBGZPJMESA-N
XLogP5.00
TPSA77.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The IUPAC name of 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one (CID 92535467) is 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one.
What is the SMILES notation for 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The canonical SMILES for 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is O=C1CCCN2N=C(SCC(=O)N3N=C(c4ccc(Br)cc4)C[C@H]3c3ccc(F)cc3)SC2=N1.
What is the InChIKey of 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
The InChIKey is OUVRBKQDWVKDRG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19BrFN5O2S2/c24-16-7-3-14(4-8-16)18-12-19(15-5-9-17(25)10-6-15)30(27-18)21(32)13-33-23-28-29-11-1-2-20(31)26-22(29)34-23/h3-10,19H,1-2,11-13H2/t19-/m0/s1.
What are the key properties of 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one?
2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one has a molecular weight of 560.47 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-8-one is sourced from PubChem (CID 92535467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).