N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide

C13H11ClN4O3S — CID 110703608

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
SMILESCN1NC(=O)C(CC(=O)Nc2nc3ccc(Cl)cc3s2)C1=O
InChIInChI=1S/C13H11ClN4O3S/c1-18-12(21)7(11(20)17-18)5-10(19)16-13-15-8-3-2-6(14)4-9(8)22-13/h2-4,7H,5H2,1H3,(H,17,20)(H,15,16,19)
InChIKeyCHHKZAFRWSWTJM-UHFFFAOYSA-N
MW338.78 g/mol
LogP1.40
Rot. Bonds3

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide (PubChem CID 110703608) has the molecular formula C13H11ClN4O3S and a molecular weight of 338.78 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
PubChem CID110703608
Molecular FormulaC13H11ClN4O3S
Molecular Weight338.78 g/mol
Exact Mass338.02
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
SMILESCN1NC(=O)C(CC(=O)Nc2nc3ccc(Cl)cc3s2)C1=O
InChIInChI=1S/C13H11ClN4O3S/c1-18-12(21)7(11(20)17-18)5-10(19)16-13-15-8-3-2-6(14)4-9(8)22-13/h2-4,7H,5H2,1H3,(H,17,20)(H,15,16,19)
InChIKeyCHHKZAFRWSWTJM-UHFFFAOYSA-N
XLogP1.40
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
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CID 110686818
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CID 29455630
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CID 43130620
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
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N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide
CID 2075016
N-(6-chloro-1,3-benzothiazol-2-yl)-1-methylimidazole-2-carboxamide
CID 43952268
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
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N-(6-chloro-1,3-benzothiazol-2-yl)-2,3,4,5,6-pentafluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide (CID 110703608) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide is CN1NC(=O)C(CC(=O)Nc2nc3ccc(Cl)cc3s2)C1=O.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
The InChIKey is CHHKZAFRWSWTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3S/c1-18-12(21)7(11(20)17-18)5-10(19)16-13-15-8-3-2-6(14)4-9(8)22-13/h2-4,7H,5H2,1H3,(H,17,20)(H,15,16,19).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide has a molecular weight of 338.78 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide is sourced from PubChem (CID 110703608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).