4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride

C16H13FN4O3S2 — CID 6092810

IUPAC4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride
SMILESCn1nc(-c2ccc(S(=O)(=O)F)cc2)s/c1=N/NC(=O)c1ccccc1
InChIInChI=1S/C16H13FN4O3S2/c1-21-16(19-18-14(22)11-5-3-2-4-6-11)25-15(20-21)12-7-9-13(10-8-12)26(17,23)24/h2-10H,1H3,(H,18,22)/b19-16+
InChIKeyRHKQUDXMLWPWQT-KNTRCKAVSA-N
MW392.44 g/mol
LogP2.05
Rot. Bonds4

About 4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride

4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride (PubChem CID 6092810) has the molecular formula C16H13FN4O3S2 and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride
PubChem CID6092810
Molecular FormulaC16H13FN4O3S2
Molecular Weight392.44 g/mol
Exact Mass392.04
IUPAC Name4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride
SMILESCn1nc(-c2ccc(S(=O)(=O)F)cc2)s/c1=N/NC(=O)c1ccccc1
InChIInChI=1S/C16H13FN4O3S2/c1-21-16(19-18-14(22)11-5-3-2-4-6-11)25-15(20-21)12-7-9-13(10-8-12)26(17,23)24/h2-10H,1H3,(H,18,22)/b19-16+
InChIKeyRHKQUDXMLWPWQT-KNTRCKAVSA-N
XLogP2.05
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 177437468
4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-N-(5H-tetrazol-5-yl)benzamide
CID 10221630
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 6002872
N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]benzamide
CID 6245045
N'-benzoyl-1,3,5-trimethylpyrazole-4-carbohydrazide
CID 24672088
4-[5-[(1R,3R)-3-hydroxycyclohexyl]imino-4-methyl-1,3,4-thiadiazol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 68974887
N-[[3-(2-chloroacetyl)-4-(4-hydroxyphenyl)-1,3-thiazol-2-ylidene]amino]benzamide
CID 1498090
N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide
CID 1498089
ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate
CID 10638343
4-phenyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 110717254
N-[(3-acetyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-4-methoxybenzamide
CID 1498013
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
CID 10625733

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride?
The IUPAC name of 4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride (CID 6092810) is 4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride is Cn1nc(-c2ccc(S(=O)(=O)F)cc2)s/c1=N/NC(=O)c1ccccc1.
What is the InChIKey of 4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride?
The InChIKey is RHKQUDXMLWPWQT-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H13FN4O3S2/c1-21-16(19-18-14(22)11-5-3-2-4-6-11)25-15(20-21)12-7-9-13(10-8-12)26(17,23)24/h2-10H,1H3,(H,18,22)/b19-16+.
What are the key properties of 4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride?
4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride has a molecular weight of 392.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 6092810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).