[2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol

C24H20ClN3O2S — CID 138493767

IUPAC[2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol
SMILESOC(OCc1ccccc1)c1ccccc1/C=N/Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C24H20ClN3O2S/c25-21-13-7-6-12-20(21)22-16-31-24(27-22)28-26-14-18-10-4-5-11-19(18)23(29)30-15-17-8-2-1-3-9-17/h1-14,16,23,29H,15H2,(H,27,28)/b26-14+
InChIKeyBNQNBLKRQOZIAI-VULFUBBASA-N
MW449.96 g/mol
LogP6.12
Rot. Bonds8

About [2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol

[2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol (PubChem CID 138493767) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is [2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol.

Molecular Properties

Compound Name[2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol
PubChem CID138493767
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name[2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol
SMILESOC(OCc1ccccc1)c1ccccc1/C=N/Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C24H20ClN3O2S/c25-21-13-7-6-12-20(21)22-16-31-24(27-22)28-26-14-18-10-4-5-11-19(18)23(29)30-15-17-8-2-1-3-9-17/h1-14,16,23,29H,15H2,(H,27,28)/b26-14+
InChIKeyBNQNBLKRQOZIAI-VULFUBBASA-N
XLogP6.12
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzaldehyde
CID 138493752
N-[[2-(3,4-dichlorophenyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577753
4-[2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]phenol
CID 168576801
N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576673
4-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 3138865
4-(2-methoxyphenyl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110536567
N-[(2-chlorophenyl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 5230567
4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 155923376
2-[(E)-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135685310
4-(2,4-dichlorophenyl)-N-[(2-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 4552872
4-(4-chlorophenyl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 73385550
N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110530035

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol?
The IUPAC name of [2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol (CID 138493767) is [2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol.
What is the SMILES notation for [2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol?
The canonical SMILES for [2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol is OC(OCc1ccccc1)c1ccccc1/C=N/Nc1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of [2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol?
The InChIKey is BNQNBLKRQOZIAI-VULFUBBASA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c25-21-13-7-6-12-20(21)22-16-31-24(27-22)28-26-14-18-10-4-5-11-19(18)23(29)30-15-17-8-2-1-3-9-17/h1-14,16,23,29H,15H2,(H,27,28)/b26-14+.
What are the key properties of [2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol?
[2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol has a molecular weight of 449.96 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]-phenylmethoxymethanol is sourced from PubChem (CID 138493767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).