N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide

C51H34F2N6O2S2 — CID 158644288

IUPACN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(F)cc2)C(c2ccc(F)cc2)=C1c1nc2ccccc2s1
InChIInChI=1S/C51H34F2N6O2S2/c1-28-11-3-5-13-34(28)48(60)58-46-44(50-56-36-15-7-9-17-40(36)62-50)42(30-19-23-32(52)24-20-30)38(54-46)27-39-43(31-21-25-33(53)26-22-31)45(51-57-37-16-8-10-18-41(37)63-51)47(55-39)59-49(61)35-14-6-4-12-29(35)2/h3-27,54H,1-2H3,(H,58,60)(H,55,59,61)
InChIKeyXHZWCNGRGZUNMR-UHFFFAOYSA-N
MW865.00 g/mol
LogP12.51
Rot. Bonds8

About N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide

N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 158644288) has the molecular formula C51H34F2N6O2S2 and a molecular weight of 865.00 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
PubChem CID158644288
Molecular FormulaC51H34F2N6O2S2
Molecular Weight865.00 g/mol
Exact Mass864.22
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(F)cc2)C(c2ccc(F)cc2)=C1c1nc2ccccc2s1
InChIInChI=1S/C51H34F2N6O2S2/c1-28-11-3-5-13-34(28)48(60)58-46-44(50-56-36-15-7-9-17-40(36)62-50)42(30-19-23-32(52)24-20-30)38(54-46)27-39-43(31-21-25-33(53)26-22-31)45(51-57-37-16-8-10-18-41(37)63-51)47(55-39)59-49(61)35-14-6-4-12-29(35)2/h3-27,54H,1-2H3,(H,58,60)(H,55,59,61)
InChIKeyXHZWCNGRGZUNMR-UHFFFAOYSA-N
XLogP12.51
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 512.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide 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)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide (CID 158644288) is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc(F)cc2)C(c2ccc(F)cc2)=C1c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The InChIKey is XHZWCNGRGZUNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34F2N6O2S2/c1-28-11-3-5-13-34(28)48(60)58-46-44(50-56-36-15-7-9-17-40(36)62-50)42(30-19-23-32(52)24-20-30)38(54-46)27-39-43(31-21-25-33(53)26-22-31)45(51-57-37-16-8-10-18-41(37)63-51)47(55-39)59-49(61)35-14-6-4-12-29(35)2/h3-27,54H,1-2H3,(H,58,60)(H,55,59,61).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 865.00 g/mol, XLogP of 12.51, 8 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-(4-fluorophenyl)-5-[(2-methylbenzoyl)amino]pyrrol-2-ylidene]methyl]-4-(4-fluorophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 158644288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).