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

C41H26F6N6O2S2 — CID 159107303

IUPACN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2C(F)(F)F)C(C(F)(F)F)=C1c1nc2ccccc2s1
InChIInChI=1S/C41H26F6N6O2S2/c1-20-11-3-5-13-22(20)36(54)52-34-30(38-50-24-15-7-9-17-28(24)56-38)32(40(42,43)44)26(48-34)19-27-33(41(45,46)47)31(39-51-25-16-8-10-18-29(25)57-39)35(49-27)53-37(55)23-14-6-4-12-21(23)2/h3-19,48H,1-2H3,(H,52,54)(H,49,53,55)
InChIKeyJGRRCHJVVDBTPQ-UHFFFAOYSA-N
MW812.82 g/mol
LogP10.99
Rot. Bonds6

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

N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 159107303) has the molecular formula C41H26F6N6O2S2 and a molecular weight of 812.82 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide
PubChem CID159107303
Molecular FormulaC41H26F6N6O2S2
Molecular Weight812.82 g/mol
Exact Mass812.15
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2C(F)(F)F)C(C(F)(F)F)=C1c1nc2ccccc2s1
InChIInChI=1S/C41H26F6N6O2S2/c1-20-11-3-5-13-22(20)36(54)52-34-30(38-50-24-15-7-9-17-28(24)56-38)32(40(42,43)44)26(48-34)19-27-33(41(45,46)47)31(39-51-25-16-8-10-18-29(25)57-39)35(49-27)53-37(55)23-14-6-4-12-21(23)2/h3-19,48H,1-2H3,(H,52,54)(H,49,53,55)
InChIKeyJGRRCHJVVDBTPQ-UHFFFAOYSA-N
XLogP10.99
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.82
LogP ≤ 510.99
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-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-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)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide (CID 159107303) is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-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)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2C(F)(F)F)C(C(F)(F)F)=C1c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The InChIKey is JGRRCHJVVDBTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F6N6O2S2/c1-20-11-3-5-13-22(20)36(54)52-34-30(38-50-24-15-7-9-17-28(24)56-38)32(40(42,43)44)26(48-34)19-27-33(41(45,46)47)31(39-51-25-16-8-10-18-29(25)57-39)35(49-27)53-37(55)23-14-6-4-12-21(23)2/h3-19,48H,1-2H3,(H,52,54)(H,49,53,55).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 812.82 g/mol, XLogP of 10.99, 6 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-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]methyl]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 159107303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).