2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

C27H24ClN5O2S — CID 45181503

IUPAC2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4cccn4-c4nccs4)CC3)c2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN5O2S/c28-20-8-6-19(7-9-20)17-33-25(34)22-4-1-5-23(24(22)26(33)35)31-14-12-30(13-15-31)18-21-3-2-11-32(21)27-29-10-16-36-27/h1-11,16H,12-15,17-18H2
InChIKeyDHIDXDFPSUHKQV-UHFFFAOYSA-N
MW518.04 g/mol
LogP4.71
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 45181503) has the molecular formula C27H24ClN5O2S and a molecular weight of 518.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID45181503
Molecular FormulaC27H24ClN5O2S
Molecular Weight518.04 g/mol
Exact Mass517.13
IUPAC Name2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4cccn4-c4nccs4)CC3)c2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN5O2S/c28-20-8-6-19(7-9-20)17-33-25(34)22-4-1-5-23(24(22)26(33)35)31-14-12-30(13-15-31)18-21-3-2-11-32(21)27-29-10-16-36-27/h1-11,16H,12-15,17-18H2
InChIKeyDHIDXDFPSUHKQV-UHFFFAOYSA-N
XLogP4.71
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 45181503) is 2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4cccn4-c4nccs4)CC3)c2C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is DHIDXDFPSUHKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2S/c28-20-8-6-19(7-9-20)17-33-25(34)22-4-1-5-23(24(22)26(33)35)31-14-12-30(13-15-31)18-21-3-2-11-32(21)27-29-10-16-36-27/h1-11,16H,12-15,17-18H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 518.04 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-[4-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45181503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).