(4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

C13H13ClN2S2 — CID 9420194

IUPAC(4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESClc1ccc(C2=CSC3=N[C@H]4CCCC[C@H]4N23)s1
InChIInChI=1S/C13H13ClN2S2/c14-12-6-5-11(18-12)10-7-17-13-15-8-3-1-2-4-9(8)16(10)13/h5-9H,1-4H2/t8-,9+/m0/s1
InChIKeyLDYKVDXGXDBMRY-DTWKUNHWSA-N
MW296.85 g/mol
LogP4.43
Rot. Bonds1

About (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole

(4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 9420194) has the molecular formula C13H13ClN2S2 and a molecular weight of 296.85 g/mol. Its IUPAC name is (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name(4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID9420194
Molecular FormulaC13H13ClN2S2
Molecular Weight296.85 g/mol
Exact Mass296.02
IUPAC Name(4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
SMILESClc1ccc(C2=CSC3=N[C@H]4CCCC[C@H]4N23)s1
InChIInChI=1S/C13H13ClN2S2/c14-12-6-5-11(18-12)10-7-17-13-15-8-3-1-2-4-9(8)16(10)13/h5-9H,1-4H2/t8-,9+/m0/s1
InChIKeyLDYKVDXGXDBMRY-DTWKUNHWSA-N
XLogP4.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole with MolForge

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Related Compounds

6-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 9420588
ethyl 5-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9420227
methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 9420407
(4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 162532337
(8R)-2-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ol
CID 129462756
3-phenyl-5a,6,7,8,9,9a-hexahydro-2H-[1,3,5]thiadiazino[3,2-a]benzimidazol-4-one
CID 15448343
(5S)-2-(5-chlorothiophen-2-yl)-5-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 129462621
(6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene
CID 155177075
1-[(4aS,8aS)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone
CID 9420144
1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone
CID 9420140
4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 52985795
3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-ol
CID 117150203

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole (CID 9420194) is (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is Clc1ccc(C2=CSC3=N[C@H]4CCCC[C@H]4N23)s1.
What is the InChIKey of (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is LDYKVDXGXDBMRY-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H13ClN2S2/c14-12-6-5-11(18-12)10-7-17-13-15-8-3-1-2-4-9(8)16(10)13/h5-9H,1-4H2/t8-,9+/m0/s1.
What are the key properties of (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole?
(4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 296.85 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 9420194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).