N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

C43H44N3O2S2+ — CID 89391791

IUPACN-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILESCCCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc(OC)cc4[n+]3CCC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(OC)cc21
InChIInChI=1S/C43H44N3O2S2/c1-5-27-44-37-29-35(47-3)21-23-39(37)49-41(44)25-19-31-17-18-32(43(31)46(33-13-9-7-10-14-33)34-15-11-8-12-16-34)20-26-42-45(28-6-2)38-30-36(48-4)22-24-40(38)50-42/h7-16,19-26,29-30H,5-6,17-18,27-28H2,1-4H3/q+1
InChIKeyHNPXWHRZMHCIIT-UHFFFAOYSA-N
MW698.98 g/mol
LogP11.31
Rot. Bonds12

About N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 89391791) has the molecular formula C43H44N3O2S2+ and a molecular weight of 698.98 g/mol. Its IUPAC name is N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
PubChem CID89391791
Molecular FormulaC43H44N3O2S2+
Molecular Weight698.98 g/mol
Exact Mass698.29
IUPAC NameN-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILESCCCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc(OC)cc4[n+]3CCC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(OC)cc21
InChIInChI=1S/C43H44N3O2S2/c1-5-27-44-37-29-35(47-3)21-23-39(37)49-41(44)25-19-31-17-18-32(43(31)46(33-13-9-7-10-14-33)34-15-11-8-12-16-34)20-26-42-45(28-6-2)38-30-36(48-4)22-24-40(38)50-42/h7-16,19-26,29-30H,5-6,17-18,27-28H2,1-4H3/q+1
InChIKeyHNPXWHRZMHCIIT-UHFFFAOYSA-N
XLogP11.31
TPSA28.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.98
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The IUPAC name of N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (CID 89391791) is N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The canonical SMILES for N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is CCCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc(OC)cc4[n+]3CCC)=C2N(c2ccccc2)c2ccccc2)Sc2ccc(OC)cc21.
What is the InChIKey of N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The InChIKey is HNPXWHRZMHCIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N3O2S2/c1-5-27-44-37-29-35(47-3)21-23-39(37)49-41(44)25-19-31-17-18-32(43(31)46(33-13-9-7-10-14-33)34-15-11-8-12-16-34)20-26-42-45(28-6-2)38-30-36(48-4)22-24-40(38)50-42/h7-16,19-26,29-30H,5-6,17-18,27-28H2,1-4H3/q+1.
What are the key properties of N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 698.98 g/mol, XLogP of 11.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 89391791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).