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

C50H33N7OS2 — CID 137006715

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

N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide (PubChem CID 137006715) has the molecular formula C50H33N7OS2 and a molecular weight of 812.00 g/mol. Its IUPAC name is N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide
• PubChem CID: 137006715
• Molecular Formula: C50H33N7OS2
• Molecular Weight: 812.00 g/mol
• Exact Mass: 811.22
• IUPAC Name: N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)NC1=N/C(=N\c2[nH]c(N)c(-c3nc4ccccc4s3)c2-c2cccc3ccccc23)C(c2cccc3ccccc23)=C1c1nc2ccccc2s1
• InChI: InChI=1S/C50H33N7OS2/c1-28-14-2-5-19-31(28)48(58)57-47-43(50-53-37-25-9-11-27-39(37)60-50)41(35-23-13-18-30-16-4-7-21-33(30)35)46(56-47)55-45-40(34-22-12-17-29-15-3-6-20-32(29)34)42(44(51)54-45)49-52-36-24-8-10-26-38(36)59-49/h2-27,54H,51H2,1H3,(H,55,56,57,58)
• InChIKey: MGVAOMHVHKXZKT-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 121.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.00
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide?

The IUPAC name of N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide (CID 137006715) is N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1=N/C(=N\c2[nH]c(N)c(-c3nc4ccccc4s3)c2-c2cccc3ccccc23)C(c2cccc3ccccc23)=C1c1nc2ccccc2s1.

What is the InChIKey of N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide?

The InChIKey is MGVAOMHVHKXZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N7OS2/c1-28-14-2-5-19-31(28)48(58)57-47-43(50-53-37-25-9-11-27-39(37)60-50)41(35-23-13-18-30-16-4-7-21-33(30)35)46(56-47)55-45-40(34-22-12-17-29-15-3-6-20-32(29)34)42(44(51)54-45)49-52-36-24-8-10-26-38(36)59-49/h2-27,54H,51H2,1H3,(H,55,56,57,58).

What are the key properties of N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide?

N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide has a molecular weight of 812.00 g/mol, XLogP of 12.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[5-amino-4-(1,3-benzothiazol-2-yl)-3-naphthalen-1-yl-1H-pyrrol-2-yl]imino]-3-(1,3-benzothiazol-2-yl)-4-naphthalen-1-ylpyrrol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 137006715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).