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

C51H34N8O6S2 — CID 158822846

IUPACN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc([N+](=O)[O-])cc2)C(c2ccc([N+](=O)[O-])cc2)=C1c1nc2ccccc2s1
InChIInChI=1S/C51H34N8O6S2/c1-28-11-3-5-13-34(28)48(60)56-46-44(50-54-36-15-7-9-17-40(36)66-50)42(30-19-23-32(24-20-30)58(62)63)38(52-46)27-39-43(31-21-25-33(26-22-31)59(64)65)45(51-55-37-16-8-10-18-41(37)67-51)47(53-39)57-49(61)35-14-6-4-12-29(35)2/h3-27,52H,1-2H3,(H,56,60)(H,53,57,61)
InChIKeyFZGRZMOBQWKCHD-UHFFFAOYSA-N
MW919.02 g/mol
LogP12.05
Rot. Bonds10

About N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 158822846) has the molecular formula C51H34N8O6S2 and a molecular weight of 919.02 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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
PubChem CID158822846
Molecular FormulaC51H34N8O6S2
Molecular Weight919.02 g/mol
Exact Mass918.20
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc([N+](=O)[O-])cc2)C(c2ccc([N+](=O)[O-])cc2)=C1c1nc2ccccc2s1
InChIInChI=1S/C51H34N8O6S2/c1-28-11-3-5-13-34(28)48(60)56-46-44(50-54-36-15-7-9-17-40(36)66-50)42(30-19-23-32(24-20-30)58(62)63)38(52-46)27-39-43(31-21-25-33(26-22-31)59(64)65)45(51-55-37-16-8-10-18-41(37)67-51)47(53-39)57-49(61)35-14-6-4-12-29(35)2/h3-27,52H,1-2H3,(H,56,60)(H,53,57,61)
InChIKeyFZGRZMOBQWKCHD-UHFFFAOYSA-N
XLogP12.05
TPSA198.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.02
LogP ≤ 512.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide (CID 158822846) is N-[3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=NC(=Cc2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2ccc([N+](=O)[O-])cc2)C(c2ccc([N+](=O)[O-])cc2)=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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide?
The InChIKey is FZGRZMOBQWKCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N8O6S2/c1-28-11-3-5-13-34(28)48(60)56-46-44(50-54-36-15-7-9-17-40(36)66-50)42(30-19-23-32(24-20-30)58(62)63)38(52-46)27-39-43(31-21-25-33(26-22-31)59(64)65)45(51-55-37-16-8-10-18-41(37)67-51)47(53-39)57-49(61)35-14-6-4-12-29(35)2/h3-27,52H,1-2H3,(H,56,60)(H,53,57,61).
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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 919.02 g/mol, XLogP of 12.05, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-(4-nitrophenyl)pyrrol-2-ylidene]methyl]-4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 158822846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).