(2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile

C27H21N3S5 — CID 122485902

IUPAC(2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile
SMILES[H]/N=C/C(C#N)=c1/cc2s/c(=c3\cc4s/c(=C5\Sc6c(C)c(C)c(C)c(C)c6N5C)cc4s3)cc2s1
InChIInChI=1S/C27H21N3S5/c1-12-13(2)15(4)26-25(14(12)3)30(5)27(35-26)24-9-23-22(34-24)8-21(33-23)20-7-19-18(32-20)6-17(31-19)16(10-28)11-29/h6-10,28H,1-5H3/b17-16+,21-20+,27-24-,28-10+
InChIKeyJJNGVXFHDFZXHI-YRUOCOPVSA-N
MW547.82 g/mol
LogP7.39
Rot. Bonds1

About (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile

(2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile (PubChem CID 122485902) has the molecular formula C27H21N3S5 and a molecular weight of 547.82 g/mol. Its IUPAC name is (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile
PubChem CID122485902
Molecular FormulaC27H21N3S5
Molecular Weight547.82 g/mol
Exact Mass547.03
IUPAC Name(2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile
SMILES[H]/N=C/C(C#N)=c1/cc2s/c(=c3\cc4s/c(=C5\Sc6c(C)c(C)c(C)c(C)c6N5C)cc4s3)cc2s1
InChIInChI=1S/C27H21N3S5/c1-12-13(2)15(4)26-25(14(12)3)30(5)27(35-26)24-9-23-22(34-24)8-21(33-23)20-7-19-18(32-20)6-17(31-19)16(10-28)11-29/h6-10,28H,1-5H3/b17-16+,21-20+,27-24-,28-10+
InChIKeyJJNGVXFHDFZXHI-YRUOCOPVSA-N
XLogP7.39
TPSA50.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile?
The IUPAC name of (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile (CID 122485902) is (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile.
What is the SMILES notation for (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile?
The canonical SMILES for (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile is [H]/N=C/C(C#N)=c1/cc2s/c(=c3\cc4s/c(=C5\Sc6c(C)c(C)c(C)c(C)c6N5C)cc4s3)cc2s1.
What is the InChIKey of (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile?
The InChIKey is JJNGVXFHDFZXHI-YRUOCOPVSA-N. The full InChI is InChI=1S/C27H21N3S5/c1-12-13(2)15(4)26-25(14(12)3)30(5)27(35-26)24-9-23-22(34-24)8-21(33-23)20-7-19-18(32-20)6-17(31-19)16(10-28)11-29/h6-10,28H,1-5H3/b17-16+,21-20+,27-24-,28-10+.
What are the key properties of (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile?
(2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile has a molecular weight of 547.82 g/mol, XLogP of 7.39, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-imino-2-[(2E)-2-[(5Z)-5-(3,4,5,6,7-pentamethyl-1,3-benzothiazol-2-ylidene)thieno[3,2-b]thiophen-2-ylidene]thieno[3,2-b]thiophen-5-ylidene]propanenitrile is sourced from PubChem (CID 122485902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).