4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid

C20H22N4O2S — CID 9194583

IUPAC4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid
SMILESCC[C@H]1CN=C(Nc2ccc(/C(C)=N\Nc3ccc(C(=O)O)cc3)cc2)S1
InChIInChI=1S/C20H22N4O2S/c1-3-18-12-21-20(27-18)22-16-8-4-14(5-9-16)13(2)23-24-17-10-6-15(7-11-17)19(25)26/h4-11,18,24H,3,12H2,1-2H3,(H,21,22)(H,25,26)/b23-13-/t18-/m0/s1
InChIKeyBZPZNFAUHXEJIN-QRAWFLTRSA-N
MW382.49 g/mol
LogP4.51
Rot. Bonds6

About 4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid

4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid (PubChem CID 9194583) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid
PubChem CID9194583
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid
SMILESCC[C@H]1CN=C(Nc2ccc(/C(C)=N\Nc3ccc(C(=O)O)cc3)cc2)S1
InChIInChI=1S/C20H22N4O2S/c1-3-18-12-21-20(27-18)22-16-8-4-14(5-9-16)13(2)23-24-17-10-6-15(7-11-17)19(25)26/h4-11,18,24H,3,12H2,1-2H3,(H,21,22)(H,25,26)/b23-13-/t18-/m0/s1
InChIKeyBZPZNFAUHXEJIN-QRAWFLTRSA-N
XLogP4.51
TPSA86.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide
CID 9194768
ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate
CID 9211812
1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea
CID 9212018
N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-hydroxybenzamide
CID 9234504
N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 9215333
N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9231822
4-[2-[1-(4-cyclohexylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 3435837
1-[4-[[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 7084301
4-[(2Z)-2-[1-[4-(propylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid (CID 9194583) is 4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid is CC[C@H]1CN=C(Nc2ccc(/C(C)=N\Nc3ccc(C(=O)O)cc3)cc2)S1.
What is the InChIKey of 4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid?
The InChIKey is BZPZNFAUHXEJIN-QRAWFLTRSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-18-12-21-20(27-18)22-16-8-4-14(5-9-16)13(2)23-24-17-10-6-15(7-11-17)19(25)26/h4-11,18,24H,3,12H2,1-2H3,(H,21,22)(H,25,26)/b23-13-/t18-/m0/s1.
What are the key properties of 4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid?
4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid has a molecular weight of 382.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 9194583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).