N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide

C17H19N3O4S2 — CID 8940181

IUPACN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(-c2ccccc2)c(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C17H19N3O4S2/c1-11-18-15(13-5-3-2-4-6-13)16(25-11)17(22)20-19-14(21)9-12-7-8-26(23,24)10-12/h2-6,12H,7-10H2,1H3,(H,19,21)(H,20,22)/t12-/m1/s1
InChIKeyAWMBBKRVLSUDJN-GFCCVEGCSA-N
MW393.49 g/mol
LogP1.70
Rot. Bonds4

About N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide

N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide (PubChem CID 8940181) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
PubChem CID8940181
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC NameN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(-c2ccccc2)c(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C17H19N3O4S2/c1-11-18-15(13-5-3-2-4-6-13)16(25-11)17(22)20-19-14(21)9-12-7-8-26(23,24)10-12/h2-6,12H,7-10H2,1H3,(H,19,21)(H,20,22)/t12-/m1/s1
InChIKeyAWMBBKRVLSUDJN-GFCCVEGCSA-N
XLogP1.70
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3S)-1,1-dioxothiolane-3-carbonyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9142196
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 95859205
2-benzoyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938591
2-benzoyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938593
5-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]thiophene-2-carbohydrazide
CID 9154758
N-(1-cyclopropylethyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 17466495
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethanone
CID 59263615
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide?
The IUPAC name of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide (CID 8940181) is N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide is Cc1nc(-c2ccccc2)c(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)s1.
What is the InChIKey of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide?
The InChIKey is AWMBBKRVLSUDJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-11-18-15(13-5-3-2-4-6-13)16(25-11)17(22)20-19-14(21)9-12-7-8-26(23,24)10-12/h2-6,12H,7-10H2,1H3,(H,19,21)(H,20,22)/t12-/m1/s1.
What are the key properties of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide?
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide has a molecular weight of 393.49 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 8940181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).