N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

C20H13F2N3O2S2 — CID 55456793

IUPACN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)Sc3ccccc3N12
InChIInChI=1S/C20H13F2N3O2S2/c21-12-6-5-11(9-13(12)22)14-10-28-19(23-14)24-18(27)20-8-7-17(26)25(20)15-3-1-2-4-16(15)29-20/h1-6,9-10H,7-8H2,(H,23,24,27)
InChIKeyRAAILBHSKFAOMY-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.66
Rot. Bonds3

About N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide (PubChem CID 55456793) has the molecular formula C20H13F2N3O2S2 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
PubChem CID55456793
Molecular FormulaC20H13F2N3O2S2
Molecular Weight429.47 g/mol
Exact Mass429.04
IUPAC NameN-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
SMILESO=C1CCC2(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)Sc3ccccc3N12
InChIInChI=1S/C20H13F2N3O2S2/c21-12-6-5-11(9-13(12)22)14-10-28-19(23-14)24-18(27)20-8-7-17(26)25(20)15-3-1-2-4-16(15)29-20/h1-6,9-10H,7-8H2,(H,23,24,27)
InChIKeyRAAILBHSKFAOMY-UHFFFAOYSA-N
XLogP4.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR)-1-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 51535561
N-(4-acetyl-1,3-thiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55457240
(3aS)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 51573787
(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 98277662
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide
CID 11487076
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 16910414
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573763
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(tetrazol-1-yl)benzamide
CID 8801292
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 7901254
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 16910410
5-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 26694315
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 16573706

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The IUPAC name of 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) is N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is O=C1CCC2(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)Sc3ccccc3N12.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
The InChIKey is RAAILBHSKFAOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S2/c21-12-6-5-11(9-13(12)22)14-10-28-19(23-14)24-18(27)20-8-7-17(26)25(20)15-3-1-2-4-16(15)29-20/h1-6,9-10H,7-8H2,(H,23,24,27).
What are the key properties of N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide?
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide is sourced from PubChem (CID 55456793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).