2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium

C28H27N2OS+ — CID 74223147

IUPAC2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1cccc(N2c3ccc(/C=C/c4sc5ccccc5[n+]4C)cc3C3CCCC32)c1
InChIInChI=1S/C28H27N2OS/c1-29-26-10-3-4-12-27(26)32-28(29)16-14-19-13-15-25-23(17-19)22-9-6-11-24(22)30(25)20-7-5-8-21(18-20)31-2/h3-5,7-8,10,12-18,22,24H,6,9,11H2,1-2H3/q+1
InChIKeyBVYWMGCACDLXKF-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.69
Rot. Bonds4

About 2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium

2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 74223147) has the molecular formula C28H27N2OS+ and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID74223147
Molecular FormulaC28H27N2OS+
Molecular Weight439.60 g/mol
Exact Mass439.18
IUPAC Name2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1cccc(N2c3ccc(/C=C/c4sc5ccccc5[n+]4C)cc3C3CCCC32)c1
InChIInChI=1S/C28H27N2OS/c1-29-26-10-3-4-12-27(26)32-28(29)16-14-19-13-15-25-23(17-19)22-9-6-11-24(22)30(25)20-7-5-8-21(18-20)31-2/h3-5,7-8,10,12-18,22,24H,6,9,11H2,1-2H3/q+1
InChIKeyBVYWMGCACDLXKF-UHFFFAOYSA-N
XLogP6.69
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium (CID 74223147) is 2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium is COc1cccc(N2c3ccc(/C=C/c4sc5ccccc5[n+]4C)cc3C3CCCC32)c1.
What is the InChIKey of 2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is BVYWMGCACDLXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2OS/c1-29-26-10-3-4-12-27(26)32-28(29)16-14-19-13-15-25-23(17-19)22-9-6-11-24(22)30(25)20-7-5-8-21(18-20)31-2/h3-5,7-8,10,12-18,22,24H,6,9,11H2,1-2H3/q+1.
What are the key properties of 2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 439.60 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(3-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 74223147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).