(3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine

C19H17N3O2S3 — CID 6984492

IUPAC(3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
SMILES[H]/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C19H17N3O2S3/c1-11-2-7-14-16(8-11)25-18(21-14)12-3-5-13(6-4-12)22-15-9-27(23,24)10-17(15)26-19(22)20/h2-8,15,17,20H,9-10H2,1H3/b20-19-/t15-,17-/m0/s1
InChIKeyZNMWSWKDSXGIKF-WXOYBGPJSA-N
MW415.57 g/mol
LogP3.93
Rot. Bonds2

About (3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine

(3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (PubChem CID 6984492) has the molecular formula C19H17N3O2S3 and a molecular weight of 415.57 g/mol. Its IUPAC name is (3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name(3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
PubChem CID6984492
Molecular FormulaC19H17N3O2S3
Molecular Weight415.57 g/mol
Exact Mass415.05
IUPAC Name(3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
SMILES[H]/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C19H17N3O2S3/c1-11-2-7-14-16(8-11)25-18(21-14)12-3-5-13(6-4-12)22-15-9-27(23,24)10-17(15)26-19(22)20/h2-8,15,17,20H,9-10H2,1H3/b20-19-/t15-,17-/m0/s1
InChIKeyZNMWSWKDSXGIKF-WXOYBGPJSA-N
XLogP3.93
TPSA74.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aR)-3-(2,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 11909476
(3aS,6aS)-3-(4-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7720406
3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-ium-2-amine
CID 4872281
(3aR,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7195481
(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7584214
(3aR,7aS)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2301112
3-(2-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 5004802
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
(3S)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 1230638
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The IUPAC name of (3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine (CID 6984492) is (3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine.
What is the SMILES notation for (3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The canonical SMILES for (3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is [H]/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of (3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
The InChIKey is ZNMWSWKDSXGIKF-WXOYBGPJSA-N. The full InChI is InChI=1S/C19H17N3O2S3/c1-11-2-7-14-16(8-11)25-18(21-14)12-3-5-13(6-4-12)22-15-9-27(23,24)10-17(15)26-19(22)20/h2-8,15,17,20H,9-10H2,1H3/b20-19-/t15-,17-/m0/s1.
What are the key properties of (3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine?
(3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine has a molecular weight of 415.57 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine is sourced from PubChem (CID 6984492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).