3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C17H17N3O2S — CID 50900301

IUPAC3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESC/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)C(C)C
InChIInChI=1S/C17H17N3O2S/c1-10(2)11(3)19-20-17-18-14(9-23-17)13-8-12-6-4-5-7-15(12)22-16(13)21/h4-10H,1-3H3,(H,18,20)/b19-11+
InChIKeyZVSNFPFYOUZXBS-YBFXNURJSA-N
MW327.41 g/mol
LogP4.36
Rot. Bonds4

About 3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 50900301) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID50900301
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESC/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)C(C)C
InChIInChI=1S/C17H17N3O2S/c1-10(2)11(3)19-20-17-18-14(9-23-17)13-8-12-6-4-5-7-15(12)22-16(13)21/h4-10H,1-3H3,(H,18,20)/b19-11+
InChIKeyZVSNFPFYOUZXBS-YBFXNURJSA-N
XLogP4.36
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(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
3-[2-[(2E)-2-hex-5-en-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900382
3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900385
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
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
3-[2-(benzylamino)-1,3-thiazol-4-yl]chromen-2-one
CID 3612453
3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3792994
3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one
CID 90666203
3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one
CID 71419333

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 50900301) is 3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is C/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)C(C)C.
What is the InChIKey of 3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is ZVSNFPFYOUZXBS-YBFXNURJSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10(2)11(3)19-20-17-18-14(9-23-17)13-8-12-6-4-5-7-15(12)22-16(13)21/h4-10H,1-3H3,(H,18,20)/b19-11+.
What are the key properties of 3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 327.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 50900301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).