2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide

C19H15FN4O3S2 — CID 125117682

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
SMILESO=C(CSc1nc2ccccc2s1)NN[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H15FN4O3S2/c20-11-5-7-12(8-6-11)24-17(26)9-14(18(24)27)22-23-16(25)10-28-19-21-13-3-1-2-4-15(13)29-19/h1-8,14,22H,9-10H2,(H,23,25)/t14-/m1/s1
InChIKeyMHBWLWLFMBLRDN-CQSZACIVSA-N
MW430.49 g/mol
LogP2.48
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide

2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide (PubChem CID 125117682) has the molecular formula C19H15FN4O3S2 and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
PubChem CID125117682
Molecular FormulaC19H15FN4O3S2
Molecular Weight430.49 g/mol
Exact Mass430.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
SMILESO=C(CSc1nc2ccccc2s1)NN[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H15FN4O3S2/c20-11-5-7-12(8-6-11)24-17(26)9-14(18(24)27)22-23-16(25)10-28-19-21-13-3-1-2-4-15(13)29-19/h1-8,14,22H,9-10H2,(H,23,25)/t14-/m1/s1
InChIKeyMHBWLWLFMBLRDN-CQSZACIVSA-N
XLogP2.48
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-thiophen-2-ylacetohydrazide
CID 4097692
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzyl-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)acetamide
CID 23803944
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
N'-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methoxyphenyl)acetohydrazide
CID 4077280
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 9006598
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121033388
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104956958
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 2927301
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
4-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]carbamoyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 2097266

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide (CID 125117682) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide is O=C(CSc1nc2ccccc2s1)NN[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide?
The InChIKey is MHBWLWLFMBLRDN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15FN4O3S2/c20-11-5-7-12(8-6-11)24-17(26)9-14(18(24)27)22-23-16(25)10-28-19-21-13-3-1-2-4-15(13)29-19/h1-8,14,22H,9-10H2,(H,23,25)/t14-/m1/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide has a molecular weight of 430.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide is sourced from PubChem (CID 125117682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).