N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide

C20H16N4O3S2 — CID 4792243

IUPACN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(-c2ccccc2)sc1C(=O)NNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C20H16N4O3S2/c1-12-17(29-19(21-12)13-7-3-2-4-8-13)18(26)24-23-16(25)11-28-20-22-14-9-5-6-10-15(14)27-20/h2-10H,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyOCDOEEUUEGCSND-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.81
Rot. Bonds5

About N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide (PubChem CID 4792243) has the molecular formula C20H16N4O3S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
PubChem CID4792243
Molecular FormulaC20H16N4O3S2
Molecular Weight424.51 g/mol
Exact Mass424.07
IUPAC NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(-c2ccccc2)sc1C(=O)NNC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C20H16N4O3S2/c1-12-17(29-19(21-12)13-7-3-2-4-8-13)18(26)24-23-16(25)11-28-20-22-14-9-5-6-10-15(14)27-20/h2-10H,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyOCDOEEUUEGCSND-UHFFFAOYSA-N
XLogP3.81
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 1477677
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]furan-2-carbohydrazide
CID 7756427
4-methyl-N'-(2-naphthalen-2-ylacetyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 9418607
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
CID 9340002
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-methoxybenzohydrazide
CID 9471492
4-methyl-N'-[2-(4-methylanilino)acetyl]-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 18293182
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-diphenyl-1,3-thiazol-2-yl)acetamide
CID 2336959
N'-[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 32898959
N'-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 31799308
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1018895
N-[4-[2-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 25439927

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide (CID 4792243) is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide is Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
The InChIKey is OCDOEEUUEGCSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S2/c1-12-17(29-19(21-12)13-7-3-2-4-8-13)18(26)24-23-16(25)11-28-20-22-14-9-5-6-10-15(14)27-20/h2-10H,11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide?
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide has a molecular weight of 424.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 4792243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).