5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide

C16H17ClN2O5S — CID 8939922

IUPAC5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)oc2ccc(Cl)cc12
InChIInChI=1S/C16H17ClN2O5S/c1-9-12-7-11(17)2-3-13(12)24-15(9)16(21)19-18-14(20)6-10-4-5-25(22,23)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,18,20)(H,19,21)/t10-/m1/s1
InChIKeyCJGPMIRURCZVAC-SNVBAGLBSA-N
MW384.84 g/mol
LogP1.98
Rot. Bonds3

About 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide

5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide (PubChem CID 8939922) has the molecular formula C16H17ClN2O5S and a molecular weight of 384.84 g/mol. Its IUPAC name is 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
PubChem CID8939922
Molecular FormulaC16H17ClN2O5S
Molecular Weight384.84 g/mol
Exact Mass384.05
IUPAC Name5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)oc2ccc(Cl)cc12
InChIInChI=1S/C16H17ClN2O5S/c1-9-12-7-11(17)2-3-13(12)24-15(9)16(21)19-18-14(20)6-10-4-5-25(22,23)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,18,20)(H,19,21)/t10-/m1/s1
InChIKeyCJGPMIRURCZVAC-SNVBAGLBSA-N
XLogP1.98
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide with MolForge

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Related Compounds

5-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 8939920
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 94020732
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone
CID 8530168
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 9297424
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
N-(4-aminocyclohexyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 119476472
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
CID 8939037
5-chloro-N'-[2-(1H-indol-3-yl)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 31829676
1-tert-butyl-3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 9088908
5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 44841757

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The IUPAC name of 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide (CID 8939922) is 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide is Cc1c(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)oc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The InChIKey is CJGPMIRURCZVAC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17ClN2O5S/c1-9-12-7-11(17)2-3-13(12)24-15(9)16(21)19-18-14(20)6-10-4-5-25(22,23)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,18,20)(H,19,21)/t10-/m1/s1.
What are the key properties of 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide has a molecular weight of 384.84 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 8939922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).