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

C40H25F6N7O2S2 — CID 158256400

IUPACN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]amino]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=Nc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2C(F)(F)F)C(C(F)(F)F)=C1c1nc2ccccc2s1
InChIInChI=1S/C40H25F6N7O2S2/c1-19-11-3-5-13-21(19)35(54)52-31-27(37-47-23-15-7-9-17-25(23)56-37)29(39(41,42)43)33(49-31)51-34-30(40(44,45)46)28(38-48-24-16-8-10-18-26(24)57-38)32(50-34)53-36(55)22-14-6-4-12-20(22)2/h3-18,49H,1-2H3,(H,52,54)(H,50,51,53,55)
InChIKeyQKIOTOKKIIOXAS-UHFFFAOYSA-N
MW813.81 g/mol
LogP10.68
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]amino]-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]amino]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 158256400) has the molecular formula C40H25F6N7O2S2 and a molecular weight of 813.81 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]amino]-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]amino]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide
PubChem CID158256400
Molecular FormulaC40H25F6N7O2S2
Molecular Weight813.81 g/mol
Exact Mass813.14
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]amino]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=Nc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2C(F)(F)F)C(C(F)(F)F)=C1c1nc2ccccc2s1
InChIInChI=1S/C40H25F6N7O2S2/c1-19-11-3-5-13-21(19)35(54)52-31-27(37-47-23-15-7-9-17-25(23)56-37)29(39(41,42)43)33(49-31)51-34-30(40(44,45)46)28(38-48-24-16-8-10-18-26(24)57-38)32(50-34)53-36(55)22-14-6-4-12-20(22)2/h3-18,49H,1-2H3,(H,52,54)(H,50,51,53,55)
InChIKeyQKIOTOKKIIOXAS-UHFFFAOYSA-N
XLogP10.68
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.81
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]amino]-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]amino]-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]amino]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide (CID 158256400) is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(trifluoromethyl)pyrrol-2-ylidene]amino]-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]amino]-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]amino]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=NC(=Nc2[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]amino]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The InChIKey is QKIOTOKKIIOXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25F6N7O2S2/c1-19-11-3-5-13-21(19)35(54)52-31-27(37-47-23-15-7-9-17-25(23)56-37)29(39(41,42)43)33(49-31)51-34-30(40(44,45)46)28(38-48-24-16-8-10-18-26(24)57-38)32(50-34)53-36(55)22-14-6-4-12-20(22)2/h3-18,49H,1-2H3,(H,52,54)(H,50,51,53,55).
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]amino]-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]amino]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 813.81 g/mol, XLogP of 10.68, 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]amino]-4-(trifluoromethyl)-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 158256400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).