benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium

C29H32N3OS+ — CID 102051063

IUPACbenzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium
SMILESCc1ccc(-n2c(-c3ccccc3)cs/c2=N\[C@@H](CC(C)C)/C(O)=[NH+]/Cc2ccccc2)cc1
InChIInChI=1S/C29H31N3OS/c1-21(2)18-26(28(33)30-19-23-10-6-4-7-11-23)31-29-32(25-16-14-22(3)15-17-25)27(20-34-29)24-12-8-5-9-13-24/h4-17,20-21,26H,18-19H2,1-3H3,(H,30,33)/p+1/b31-29-/t26-/m0/s1
InChIKeyHSHYOCCMMUJICU-NFMXCSJRSA-O
MW470.66 g/mol
LogP5.07
Rot. Bonds8

About benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium

benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium (PubChem CID 102051063) has the molecular formula C29H32N3OS+ and a molecular weight of 470.66 g/mol. Its IUPAC name is benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium.

Molecular Properties

Compound Namebenzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium
PubChem CID102051063
Molecular FormulaC29H32N3OS+
Molecular Weight470.66 g/mol
Exact Mass470.23
IUPAC Namebenzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium
SMILESCc1ccc(-n2c(-c3ccccc3)cs/c2=N\[C@@H](CC(C)C)/C(O)=[NH+]/Cc2ccccc2)cc1
InChIInChI=1S/C29H31N3OS/c1-21(2)18-26(28(33)30-19-23-10-6-4-7-11-23)31-29-32(25-16-14-22(3)15-17-25)27(20-34-29)24-12-8-5-9-13-24/h4-17,20-21,26H,18-19H2,1-3H3,(H,30,33)/p+1/b31-29-/t26-/m0/s1
InChIKeyHSHYOCCMMUJICU-NFMXCSJRSA-O
XLogP5.07
TPSA51.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium?
The IUPAC name of benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium (CID 102051063) is benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium.
What is the SMILES notation for benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium?
The canonical SMILES for benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium is Cc1ccc(-n2c(-c3ccccc3)cs/c2=N\[C@@H](CC(C)C)/C(O)=[NH+]/Cc2ccccc2)cc1.
What is the InChIKey of benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium?
The InChIKey is HSHYOCCMMUJICU-NFMXCSJRSA-O. The full InChI is InChI=1S/C29H31N3OS/c1-21(2)18-26(28(33)30-19-23-10-6-4-7-11-23)31-29-32(25-16-14-22(3)15-17-25)27(20-34-29)24-12-8-5-9-13-24/h4-17,20-21,26H,18-19H2,1-3H3,(H,30,33)/p+1/b31-29-/t26-/m0/s1.
What are the key properties of benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium?
benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium has a molecular weight of 470.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-1-hydroxy-4-methyl-2-[[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-ylidene]amino]pentylidene]azanium is sourced from PubChem (CID 102051063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).