3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C20H23N3O2S — CID 50900385

IUPAC3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCCCCCC/C(C)=N/Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C20H23N3O2S/c1-3-4-5-6-9-14(2)22-23-20-21-17(13-26-20)16-12-15-10-7-8-11-18(15)25-19(16)24/h7-8,10-13H,3-6,9H2,1-2H3,(H,21,23)/b22-14+
InChIKeyRZMRLQQMLJFEGU-HYARGMPZSA-N
MW369.49 g/mol
LogP5.67
Rot. Bonds8

About 3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 50900385) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID50900385
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCCCCCC/C(C)=N/Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C20H23N3O2S/c1-3-4-5-6-9-14(2)22-23-20-21-17(13-26-20)16-12-15-10-7-8-11-18(15)25-19(16)24/h7-8,10-13H,3-6,9H2,1-2H3,(H,21,23)/b22-14+
InChIKeyRZMRLQQMLJFEGU-HYARGMPZSA-N
XLogP5.67
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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

3-[2-[(2E)-2-hex-5-en-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900382
3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900301
3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
CID 4006186
3-[2-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900476
4-naphthalen-2-yl-N-[(Z)-octan-2-ylideneamino]-1,3-thiazol-2-amine
CID 90665470
4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine
CID 71739546
N-[(E)-hexan-2-ylideneamino]-4-naphthalen-2-yl-1,3-thiazol-2-amine
CID 21235992
3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one
CID 139210840
3-[2-(2-cyclohexylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
CID 2851169
3-[2-(benzylamino)-1,3-thiazol-4-yl]chromen-2-one
CID 3612453
6-chloro-3-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853770
3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
CID 3136095

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 50900385) is 3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is CCCCCC/C(C)=N/Nc1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is RZMRLQQMLJFEGU-HYARGMPZSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-3-4-5-6-9-14(2)22-23-20-21-17(13-26-20)16-12-15-10-7-8-11-18(15)25-19(16)24/h7-8,10-13H,3-6,9H2,1-2H3,(H,21,23)/b22-14+.
What are the key properties of 3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 369.49 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 50900385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).