benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium

C21H24N3OS+ — CID 102051068

IUPACbenzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium
SMILESCCc1cs/c(=N\[C@@H](C)/C(O)=[NH+]/Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H23N3OS/c1-3-18-15-26-21(24(18)19-12-8-5-9-13-19)23-16(2)20(25)22-14-17-10-6-4-7-11-17/h4-13,15-16H,3,14H2,1-2H3,(H,22,25)/p+1/b23-21-/t16-/m0/s1
InChIKeyFODSWAZYJXAZGI-FRKCRFBYSA-O
MW366.51 g/mol
LogP2.63
Rot. Bonds6

About benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium

benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium (PubChem CID 102051068) has the molecular formula C21H24N3OS+ and a molecular weight of 366.51 g/mol. Its IUPAC name is benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium.

Molecular Properties

Compound Namebenzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium
PubChem CID102051068
Molecular FormulaC21H24N3OS+
Molecular Weight366.51 g/mol
Exact Mass366.16
IUPAC Namebenzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium
SMILESCCc1cs/c(=N\[C@@H](C)/C(O)=[NH+]/Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H23N3OS/c1-3-18-15-26-21(24(18)19-12-8-5-9-13-19)23-16(2)20(25)22-14-17-10-6-4-7-11-17/h4-13,15-16H,3,14H2,1-2H3,(H,22,25)/p+1/b23-21-/t16-/m0/s1
InChIKeyFODSWAZYJXAZGI-FRKCRFBYSA-O
XLogP2.63
TPSA51.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.63
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)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium?
The IUPAC name of benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium (CID 102051068) is benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium.
What is the SMILES notation for benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium?
The canonical SMILES for benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium is CCc1cs/c(=N\[C@@H](C)/C(O)=[NH+]/Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium?
The InChIKey is FODSWAZYJXAZGI-FRKCRFBYSA-O. The full InChI is InChI=1S/C21H23N3OS/c1-3-18-15-26-21(24(18)19-12-8-5-9-13-19)23-16(2)20(25)22-14-17-10-6-4-7-11-17/h4-13,15-16H,3,14H2,1-2H3,(H,22,25)/p+1/b23-21-/t16-/m0/s1.
What are the key properties of benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium?
benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium has a molecular weight of 366.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-2-[(4-ethyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-1-hydroxypropylidene]azanium is sourced from PubChem (CID 102051068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).