2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol

C17H14N4O3S — CID 135460453

IUPAC2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol
SMILESCc1sc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1
InChIInChI=1S/C17H14N4O3S/c1-11-16(12-5-3-2-4-6-12)19-17(25-11)20-18-10-13-9-14(21(23)24)7-8-15(13)22/h2-10,22H,1H3,(H,19,20)/b18-10+
InChIKeyRSWAAYGPQYNSHK-VCHYOVAHSA-N
MW354.39 g/mol
LogP4.18
Rot. Bonds5

About 2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol

2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135460453) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol
PubChem CID135460453
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol
SMILESCc1sc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1
InChIInChI=1S/C17H14N4O3S/c1-11-16(12-5-3-2-4-6-12)19-17(25-11)20-18-10-13-9-14(21(23)24)7-8-15(13)22/h2-10,22H,1H3,(H,19,20)/b18-10+
InChIKeyRSWAAYGPQYNSHK-VCHYOVAHSA-N
XLogP4.18
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-{[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]amino}phenol
CID 16645659
4-Hydroxy-3-nitrobenzaldehyde (4-methyl-1,3-thiazol-2-yl)hydrazone
CID 135422608
4-(4-(3-Nitrophenyl)thiazol-2-ylamino)phenol
CID 3556408
3-[(E)-{(2E)-[4-(3-nitrophenyl)-1,3-thiazol-2(3H)-ylidene]hydrazinylidene}methyl]phenol
CID 5710833
3-Bromo-2-hydroxy-5-nitrobenzaldehyde 1,3-benzothiazol-2-ylhydrazone
CID 135439732
4-Hydroxy-3-nitrobenzaldehyde (4-phenyl-1,3-thiazol-2-yl)hydrazone
CID 135454414
4-[[(6-Nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol
CID 3826023
2-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}-4-nitrophenol
CID 135443008
2-Hydroxybenzaldehyde (4-phenyl-1,3-thiazol-2-yl)hydrazone
CID 135521784
3-{(E)-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}phenol
CID 9582762
2-nitro-4-[(Z)-{2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]phenol
CID 135454356
2-[(E)-{(2E)-[4-(3-nitrophenyl)-1,3-thiazol-2(3H)-ylidene]hydrazinylidene}methyl]phenol
CID 135651424

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol (CID 135460453) is 2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol is Cc1sc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1.
What is the InChIKey of 2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol?
The InChIKey is RSWAAYGPQYNSHK-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-11-16(12-5-3-2-4-6-12)19-17(25-11)20-18-10-13-9-14(21(23)24)7-8-15(13)22/h2-10,22H,1H3,(H,19,20)/b18-10+.
What are the key properties of 2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol?
2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 354.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135460453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).