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

C58H39N7O2S2 — CID 137006716

IUPACN-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=N/C(=N\c2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2cccc3ccccc23)C(c2cccc3ccccc23)=C1c1nc2ccccc2s1
InChIInChI=1S/C58H39N7O2S2/c1-33-17-3-7-23-37(33)55(66)64-53-49(57-59-43-29-11-13-31-45(43)68-57)47(41-27-15-21-35-19-5-9-25-39(35)41)51(62-53)61-52-48(42-28-16-22-36-20-6-10-26-40(36)42)50(58-60-44-30-12-14-32-46(44)69-58)54(63-52)65-56(67)38-24-8-4-18-34(38)2/h3-32,62H,1-2H3,(H,64,66)(H,61,63,65,67)
InChIKeyVSJUBMHNPCVQBQ-UHFFFAOYSA-N
MW930.13 g/mol
LogP14.23
Rot. Bonds8

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

N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide (PubChem CID 137006716) has the molecular formula C58H39N7O2S2 and a molecular weight of 930.13 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide
PubChem CID137006716
Molecular FormulaC58H39N7O2S2
Molecular Weight930.13 g/mol
Exact Mass929.26
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1=N/C(=N\c2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2cccc3ccccc23)C(c2cccc3ccccc23)=C1c1nc2ccccc2s1
InChIInChI=1S/C58H39N7O2S2/c1-33-17-3-7-23-37(33)55(66)64-53-49(57-59-43-29-11-13-31-45(43)68-57)47(41-27-15-21-35-19-5-9-25-39(35)41)51(62-53)61-52-48(42-28-16-22-36-20-6-10-26-40(36)42)50(58-60-44-30-12-14-32-46(44)69-58)54(63-52)65-56(67)38-24-8-4-18-34(38)2/h3-32,62H,1-2H3,(H,64,66)(H,61,63,65,67)
InChIKeyVSJUBMHNPCVQBQ-UHFFFAOYSA-N
XLogP14.23
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.13
LogP ≤ 514.23
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-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-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-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide (CID 137006716) is N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=N/C(=N\c2[nH]c(NC(=O)c3ccccc3C)c(-c3nc4ccccc4s3)c2-c2cccc3ccccc23)C(c2cccc3ccccc23)=C1c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide?
The InChIKey is VSJUBMHNPCVQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N7O2S2/c1-33-17-3-7-23-37(33)55(66)64-53-49(57-59-43-29-11-13-31-45(43)68-57)47(41-27-15-21-35-19-5-9-25-39(35)41)51(62-53)61-52-48(42-28-16-22-36-20-6-10-26-40(36)42)50(58-60-44-30-12-14-32-46(44)69-58)54(63-52)65-56(67)38-24-8-4-18-34(38)2/h3-32,62H,1-2H3,(H,64,66)(H,61,63,65,67).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide?
N-[3-(1,3-benzothiazol-2-yl)-5-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide has a molecular weight of 930.13 g/mol, XLogP of 14.23, 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-[(Z)-[4-(1,3-benzothiazol-2-yl)-5-[(2-methylbenzoyl)amino]-3-naphthalen-1-ylpyrrol-2-ylidene]amino]-4-naphthalen-1-yl-1H-pyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 137006716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).