N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide

C21H18FN5O3S2 — CID 55453827

IUPACN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
SMILESCn1ccnc1C(NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1cccc(F)c1
InChIInChI=1S/C21H18FN5O3S2/c1-26-8-7-23-19(26)18(13-3-2-4-15(22)11-13)24-20(28)14-5-6-16-17(12-14)31-21-25-32(29,30)10-9-27(16)21/h2-8,11-12,18H,9-10H2,1H3,(H,24,28)
InChIKeyCJOVZKGYRWFILS-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.69
Rot. Bonds4

About N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide

N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide (PubChem CID 55453827) has the molecular formula C21H18FN5O3S2 and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
PubChem CID55453827
Molecular FormulaC21H18FN5O3S2
Molecular Weight471.54 g/mol
Exact Mass471.08
IUPAC NameN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
SMILESCn1ccnc1C(NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1cccc(F)c1
InChIInChI=1S/C21H18FN5O3S2/c1-26-8-7-23-19(26)18(13-3-2-4-15(22)11-13)24-20(28)14-5-6-16-17(12-14)31-21-25-32(29,30)10-9-27(16)21/h2-8,11-12,18H,9-10H2,1H3,(H,24,28)
InChIKeyCJOVZKGYRWFILS-UHFFFAOYSA-N
XLogP2.69
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide with MolForge

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Related Compounds

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N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
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CID 31503143
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CID 40939581
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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide (CID 55453827) is N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide is Cn1ccnc1C(NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The InChIKey is CJOVZKGYRWFILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S2/c1-26-8-7-23-19(26)18(13-3-2-4-15(22)11-13)24-20(28)14-5-6-16-17(12-14)31-21-25-32(29,30)10-9-27(16)21/h2-8,11-12,18H,9-10H2,1H3,(H,24,28).
What are the key properties of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide is sourced from PubChem (CID 55453827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).