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

C51H52N6O2S2 — CID 123637819

IUPACN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1
InChIInChI=1S/C51H52N6O2S2/c1-5-9-21-32(7-3)48(58)56-46-44(50-54-36-27-17-19-29-40(36)60-50)42(34-23-13-11-14-24-34)38(52-46)31-39-43(35-25-15-12-16-26-35)45(51-55-37-28-18-20-30-41(37)61-51)47(53-39)57-49(59)33(8-4)22-10-6-2/h11-20,23-33,52H,5-10,21-22H2,1-4H3,(H,56,58)(H,53,57,59)
InChIKeyRHVDFRZBWYVGFL-UHFFFAOYSA-N
MW845.15 g/mol
LogP13.42
Rot. Bonds16

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

N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide (PubChem CID 123637819) has the molecular formula C51H52N6O2S2 and a molecular weight of 845.15 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide
PubChem CID123637819
Molecular FormulaC51H52N6O2S2
Molecular Weight845.15 g/mol
Exact Mass844.36
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1
InChIInChI=1S/C51H52N6O2S2/c1-5-9-21-32(7-3)48(58)56-46-44(50-54-36-27-17-19-29-40(36)60-50)42(34-23-13-11-14-24-34)38(52-46)31-39-43(35-25-15-12-16-26-35)45(51-55-37-28-18-20-30-41(37)61-51)47(53-39)57-49(59)33(8-4)22-10-6-2/h11-20,23-33,52H,5-10,21-22H2,1-4H3,(H,56,58)(H,53,57,59)
InChIKeyRHVDFRZBWYVGFL-UHFFFAOYSA-N
XLogP13.42
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.15
LogP ≤ 513.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide (CID 123637819) is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-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)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide is CCCCC(CC)C(=O)NC1=NC(=Cc2[nH]c(NC(=O)C(CC)CCCC)c(-c3nc4ccccc4s3)c2-c2ccccc2)C(c2ccccc2)=C1c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide?
The InChIKey is RHVDFRZBWYVGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N6O2S2/c1-5-9-21-32(7-3)48(58)56-46-44(50-54-36-27-17-19-29-40(36)60-50)42(34-23-13-11-14-24-34)38(52-46)31-39-43(35-25-15-12-16-26-35)45(51-55-37-28-18-20-30-41(37)61-51)47(53-39)57-49(59)33(8-4)22-10-6-2/h11-20,23-33,52H,5-10,21-22H2,1-4H3,(H,56,58)(H,53,57,59).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide?
N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide has a molecular weight of 845.15 g/mol, XLogP of 13.42, 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)-5-(2-ethylhexanoylamino)-3-phenylpyrrol-2-ylidene]methyl]-4-phenyl-1H-pyrrol-2-yl]-2-ethylhexanamide is sourced from PubChem (CID 123637819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).