N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide

C55H60N6O2S2 — CID 154009757

About N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide

N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide (PubChem CID 154009757) has the molecular formula C55H60N6O2S2 and a molecular weight of 901.26 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide
• PubChem CID: 154009757
• Molecular Formula: C55H60N6O2S2
• Molecular Weight: 901.26 g/mol
• Exact Mass: 900.42
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide
• SMILES: CCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)C(c2ccc(C)cc2C)=C1c1nc2ccccc2s1
• InChI: InChI=1S/C55H60N6O2S2/c1-9-13-19-36(11-3)52(62)60-50-48(54-58-40-21-15-17-23-44(40)64-54)46(38-27-25-32(5)29-34(38)7)42(56-50)31-43-47(39-28-26-33(6)30-35(39)8)49(55-59-41-22-16-18-24-45(41)65-55)51(57-43)61-53(63)37(12-4)20-14-10-2/h15-18,21-31,36-37,56H,9-14,19-20H2,1-8H3,(H,60,62)(H,57,61,63)
• InChIKey: GDHGACGOFKSUEA-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 112.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.26
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide (CID 154009757) is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide is CCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)C(c2ccc(C)cc2C)=C1c1nc2ccccc2s1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide?

The InChIKey is GDHGACGOFKSUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60N6O2S2/c1-9-13-19-36(11-3)52(62)60-50-48(54-58-40-21-15-17-23-44(40)64-54)46(38-27-25-32(5)29-34(38)7)42(56-50)31-43-47(39-28-26-33(6)30-35(39)8)49(55-59-41-22-16-18-24-45(41)65-55)51(57-43)61-53(63)37(12-4)20-14-10-2/h15-18,21-31,36-37,56H,9-14,19-20H2,1-8H3,(H,60,62)(H,57,61,63).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide?

N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide has a molecular weight of 901.26 g/mol, XLogP of 14.65, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenyl)-5-(2-ethylhexanoylamino)pyrrol-2-ylidene]methyl]-4-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]-2-ethylhexanamide is sourced from PubChem (CID 154009757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).