4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline

C41H38Cl2N3OS2+ — CID 21335819

IUPAC4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline
SMILESCCN1/C(=C\C=C2/CCC(/C=C/c3sc4ccc(OC)cc4[n+]3CC)=C2N(c2ccc(Cl)cc2)c2ccc(Cl)cc2)Sc2ccc(C)cc21
InChIInChI=1S/C41H38Cl2N3OS2/c1-5-44-35-25-27(3)7-21-37(35)48-39(44)23-10-28-8-9-29(11-24-40-45(6-2)36-26-34(47-4)20-22-38(36)49-40)41(28)46(32-16-12-30(42)13-17-32)33-18-14-31(43)15-19-33/h7,10-26H,5-6,8-9H2,1-4H3/q+1
InChIKeyNHHDLZUIEOJKIQ-UHFFFAOYSA-N
MW723.82 g/mol
LogP12.13
Rot. Bonds9

About 4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline

4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline (PubChem CID 21335819) has the molecular formula C41H38Cl2N3OS2+ and a molecular weight of 723.82 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline
PubChem CID21335819
Molecular FormulaC41H38Cl2N3OS2+
Molecular Weight723.82 g/mol
Exact Mass722.18
IUPAC Name4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline
SMILESCCN1/C(=C\C=C2/CCC(/C=C/c3sc4ccc(OC)cc4[n+]3CC)=C2N(c2ccc(Cl)cc2)c2ccc(Cl)cc2)Sc2ccc(C)cc21
InChIInChI=1S/C41H38Cl2N3OS2/c1-5-44-35-25-27(3)7-21-37(35)48-39(44)23-10-28-8-9-29(11-24-40-45(6-2)36-26-34(47-4)20-22-38(36)49-40)41(28)46(32-16-12-30(42)13-17-32)33-18-14-31(43)15-19-33/h7,10-26H,5-6,8-9H2,1-4H3/q+1
InChIKeyNHHDLZUIEOJKIQ-UHFFFAOYSA-N
XLogP12.13
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.82
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline (CID 21335819) is 4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline is CCN1/C(=C\C=C2/CCC(/C=C/c3sc4ccc(OC)cc4[n+]3CC)=C2N(c2ccc(Cl)cc2)c2ccc(Cl)cc2)Sc2ccc(C)cc21.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline?
The InChIKey is NHHDLZUIEOJKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Cl2N3OS2/c1-5-44-35-25-27(3)7-21-37(35)48-39(44)23-10-28-8-9-29(11-24-40-45(6-2)36-26-34(47-4)20-22-38(36)49-40)41(28)46(32-16-12-30(42)13-17-32)33-18-14-31(43)15-19-33/h7,10-26H,5-6,8-9H2,1-4H3/q+1.
What are the key properties of 4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline?
4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline has a molecular weight of 723.82 g/mol, XLogP of 12.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-N-[(5E)-2-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline is sourced from PubChem (CID 21335819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).