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

C19H18N3O2S3+ — CID 4872281

IUPAC3-[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
SMILESCc1ccc2nc(-c3ccc([N+]4=C(N)SC5CS(=O)(=O)CC54)cc3)sc2c1
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/p+1
InChIKeyZNMWSWKDSXGIKF-UHFFFAOYSA-O
MW416.57 g/mol
LogP3.14
Rot. Bonds2

About 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

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 (PubChem CID 4872281) has the molecular formula C19H18N3O2S3+ and a molecular weight of 416.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID4872281
Molecular FormulaC19H18N3O2S3+
Molecular Weight416.57 g/mol
Exact Mass416.06
IUPAC Name3-[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
SMILESCc1ccc2nc(-c3ccc([N+]4=C(N)SC5CS(=O)(=O)CC54)cc3)sc2c1
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/p+1
InChIKeyZNMWSWKDSXGIKF-UHFFFAOYSA-O
XLogP3.14
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2nc(-c3ccc([N+]4=C(N)SC5CS(=O)(=O)CC54)cc3)sc2c1.
What is the InChIKey of 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?
The InChIKey is ZNMWSWKDSXGIKF-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 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?
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 has a molecular weight of 416.57 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4872281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).