N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C18H14FN3O3S — CID 55612658

IUPACN-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESNC(=O)c1cc(NC(=O)C23CCC(=O)N2c2ccccc2S3)ccc1F
InChIInChI=1S/C18H14FN3O3S/c19-12-6-5-10(9-11(12)16(20)24)21-17(25)18-8-7-15(23)22(18)13-3-1-2-4-14(13)26-18/h1-6,9H,7-8H2,(H2,20,24)(H,21,25)
InChIKeyUWWUSJVRYAOKBW-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.49
Rot. Bonds3

About N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 55612658) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID55612658
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC NameN-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESNC(=O)c1cc(NC(=O)C23CCC(=O)N2c2ccccc2S3)ccc1F
InChIInChI=1S/C18H14FN3O3S/c19-12-6-5-10(9-11(12)16(20)24)21-17(25)18-8-7-15(23)22(18)13-3-1-2-4-14(13)26-18/h1-6,9H,7-8H2,(H2,20,24)(H,21,25)
InChIKeyUWWUSJVRYAOKBW-UHFFFAOYSA-N
XLogP2.49
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluoro-3-nitrophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573795
N-(4-carbamoylphenyl)-7-chloro-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 75417479
N-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42954977
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55456793
7-chloro-1-oxo-N-pyridin-4-yl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 75405429
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573752
N-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55497394
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
(3aS)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 97185944
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573763
methyl 4-methyl-3-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]benzoate
CID 55457843
[2-(4-hydroxyanilino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 27911015

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (CID 55612658) is N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is NC(=O)c1cc(NC(=O)C23CCC(=O)N2c2ccccc2S3)ccc1F.
What is the InChIKey of N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is UWWUSJVRYAOKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c19-12-6-5-10(9-11(12)16(20)24)21-17(25)18-8-7-15(23)22(18)13-3-1-2-4-14(13)26-18/h1-6,9H,7-8H2,(H2,20,24)(H,21,25).
What are the key properties of N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 371.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 55612658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).