2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

C34H31N2OS2+ — CID 23387193

IUPAC2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCc1ccc2c(c1)N(C)/C(=C/C=C/C1=C/C(=C/c3sc4cccc5c4[n+]3CCO5)CC(c3ccccc3)C1)S2
InChIInChI=1S/C34H31N2OS2/c1-23-14-15-30-28(18-23)35(2)32(38-30)13-6-8-24-19-25(21-27(20-24)26-9-4-3-5-10-26)22-33-36-16-17-37-29-11-7-12-31(39-33)34(29)36/h3-15,18-19,22,27H,16-17,20-21H2,1-2H3/q+1
InChIKeyGWLWHXIWZSXAFZ-UHFFFAOYSA-N
MW547.77 g/mol
LogP8.42
Rot. Bonds4

About 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene

2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (PubChem CID 23387193) has the molecular formula C34H31N2OS2+ and a molecular weight of 547.77 g/mol. Its IUPAC name is 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
PubChem CID23387193
Molecular FormulaC34H31N2OS2+
Molecular Weight547.77 g/mol
Exact Mass547.19
IUPAC Name2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
SMILESCc1ccc2c(c1)N(C)/C(=C/C=C/C1=C/C(=C/c3sc4cccc5c4[n+]3CCO5)CC(c3ccccc3)C1)S2
InChIInChI=1S/C34H31N2OS2/c1-23-14-15-30-28(18-23)35(2)32(38-30)13-6-8-24-19-25(21-27(20-24)26-9-4-3-5-10-26)22-33-36-16-17-37-29-11-7-12-31(39-33)34(29)36/h3-15,18-19,22,27H,16-17,20-21H2,1-2H3/q+1
InChIKeyGWLWHXIWZSXAFZ-UHFFFAOYSA-N
XLogP8.42
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The IUPAC name of 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene (CID 23387193) is 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene.
What is the SMILES notation for 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The canonical SMILES for 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is Cc1ccc2c(c1)N(C)/C(=C/C=C/C1=C/C(=C/c3sc4cccc5c4[n+]3CCO5)CC(c3ccccc3)C1)S2.
What is the InChIKey of 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
The InChIKey is GWLWHXIWZSXAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N2OS2/c1-23-14-15-30-28(18-23)35(2)32(38-30)13-6-8-24-19-25(21-27(20-24)26-9-4-3-5-10-26)22-33-36-16-17-37-29-11-7-12-31(39-33)34(29)36/h3-15,18-19,22,27H,16-17,20-21H2,1-2H3/q+1.
What are the key properties of 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene?
2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene has a molecular weight of 547.77 g/mol, XLogP of 8.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5-phenylcyclohex-2-en-1-ylidene]methyl]-9-oxa-3-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene is sourced from PubChem (CID 23387193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).