N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide

C25H23N5O2S2 — CID 24640496

IUPACN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3sc(C)nc3-c3ccccc3)cc2)n1
InChIInChI=1S/C25H23N5O2S2/c1-15-13-16(2)27-25(26-15)33-14-18-9-11-20(12-10-18)23(31)29-30-24(32)22-21(28-17(3)34-22)19-7-5-4-6-8-19/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyXILWXYPDGIDSET-UHFFFAOYSA-N
MW489.63 g/mol
LogP4.89
Rot. Bonds6

About N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide

N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide (PubChem CID 24640496) has the molecular formula C25H23N5O2S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
PubChem CID24640496
Molecular FormulaC25H23N5O2S2
Molecular Weight489.63 g/mol
Exact Mass489.13
IUPAC NameN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3sc(C)nc3-c3ccccc3)cc2)n1
InChIInChI=1S/C25H23N5O2S2/c1-15-13-16(2)27-25(26-15)33-14-18-9-11-20(12-10-18)23(31)29-30-24(32)22-21(28-17(3)34-22)19-7-5-4-6-8-19/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyXILWXYPDGIDSET-UHFFFAOYSA-N
XLogP4.89
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 54.89
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-methyl-N'-(4-methylbenzoyl)-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9086784
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide
CID 60564442
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N'-(1,3-benzodioxole-5-carbonyl)-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9084680
N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 16546797
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-(1-thiophen-2-ylethenyl)benzohydrazide
CID 2457781
N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535828
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
CID 16546764
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 55331923
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 16556080
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-fluoro-4-methoxybenzohydrazide
CID 35360347

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide?
The IUPAC name of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide (CID 24640496) is N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)c3sc(C)nc3-c3ccccc3)cc2)n1.
What is the InChIKey of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide?
The InChIKey is XILWXYPDGIDSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S2/c1-15-13-16(2)27-25(26-15)33-14-18-9-11-20(12-10-18)23(31)29-30-24(32)22-21(28-17(3)34-22)19-7-5-4-6-8-19/h4-13H,14H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide?
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide has a molecular weight of 489.63 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 24640496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).