2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C27H28ClN2S2+ — CID 72594783

IUPAC2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCCCCC(C=Cc1sc2cccc3c2[n+]1CCC3)=CC=C1Sc2ccc(Cl)cc2N1C
InChIInChI=1S/C27H28ClN2S2/c1-3-4-7-19(11-15-25-29(2)22-18-21(28)13-14-23(22)31-25)12-16-26-30-17-6-9-20-8-5-10-24(32-26)27(20)30/h5,8,10-16,18H,3-4,6-7,9,17H2,1-2H3/q+1
InChIKeyMRBQKHWHIIIYRH-UHFFFAOYSA-N
MW480.12 g/mol
LogP8.00
Rot. Bonds6

About 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 72594783) has the molecular formula C27H28ClN2S2+ and a molecular weight of 480.12 g/mol. Its IUPAC name is 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
PubChem CID72594783
Molecular FormulaC27H28ClN2S2+
Molecular Weight480.12 g/mol
Exact Mass479.14
IUPAC Name2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCCCCC(C=Cc1sc2cccc3c2[n+]1CCC3)=CC=C1Sc2ccc(Cl)cc2N1C
InChIInChI=1S/C27H28ClN2S2/c1-3-4-7-19(11-15-25-29(2)22-18-21(28)13-14-23(22)31-25)12-16-26-30-17-6-9-20-8-5-10-24(32-26)27(20)30/h5,8,10-16,18H,3-4,6-7,9,17H2,1-2H3/q+1
InChIKeyMRBQKHWHIIIYRH-UHFFFAOYSA-N
XLogP8.00
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.12
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The IUPAC name of 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 72594783) is 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.
What is the SMILES notation for 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The canonical SMILES for 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is CCCCC(C=Cc1sc2cccc3c2[n+]1CCC3)=CC=C1Sc2ccc(Cl)cc2N1C.
What is the InChIKey of 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The InChIKey is MRBQKHWHIIIYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN2S2/c1-3-4-7-19(11-15-25-29(2)22-18-21(28)13-14-23(22)31-25)12-16-26-30-17-6-9-20-8-5-10-24(32-26)27(20)30/h5,8,10-16,18H,3-4,6-7,9,17H2,1-2H3/q+1.
What are the key properties of 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 480.12 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]hept-1-enyl]-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 72594783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).