2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid

C21H20Cl2N4O5S — CID 171344415

About 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid

2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 171344415) has the molecular formula C21H20Cl2N4O5S and a molecular weight of 511.39 g/mol. Its IUPAC name is 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 171344415
• Molecular Formula: C21H20Cl2N4O5S
• Molecular Weight: 511.39 g/mol
• Exact Mass: 510.05
• IUPAC Name: 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid
• SMILES: Cc1[nH]c(C(=O)Nc2nc3c(N4CCC5(CC4)OCCO5)cc(C(=O)O)cc3s2)c(Cl)c1Cl
• InChI: InChI=1S/C21H20Cl2N4O5S/c1-10-14(22)15(23)17(24-10)18(28)26-20-25-16-12(8-11(19(29)30)9-13(16)33-20)27-4-2-21(3-5-27)31-6-7-32-21/h8-9,24H,2-7H2,1H3,(H,29,30)(H,25,26,28)
• InChIKey: XWHMKFMLHAEARC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.39
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid (CID 171344415) is 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid is Cc1[nH]c(C(=O)Nc2nc3c(N4CCC5(CC4)OCCO5)cc(C(=O)O)cc3s2)c(Cl)c1Cl.

What is the InChIKey of 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is XWHMKFMLHAEARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O5S/c1-10-14(22)15(23)17(24-10)18(28)26-20-25-16-12(8-11(19(29)30)9-13(16)33-20)27-4-2-21(3-5-27)31-6-7-32-21/h8-9,24H,2-7H2,1H3,(H,29,30)(H,25,26,28).

What are the key properties of 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid?

2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 511.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 171344415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).