4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C20H17N5O2S3 — CID 55548338

About 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55548338) has the molecular formula C20H17N5O2S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
• PubChem CID: 55548338
• Molecular Formula: C20H17N5O2S3
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.05
• IUPAC Name: 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
• SMILES: Cc1nc(CSc2ccccc2C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cs1
• InChI: InChI=1S/C20H17N5O2S3/c1-11-23-13(8-28-11)9-29-17-5-3-2-4-14(17)19(27)25-20-24-16(10-30-20)12-6-15(18(21)26)22-7-12/h2-8,10,22H,9H2,1H3,(H2,21,26)(H,24,25,27)
• InChIKey: TVRFJHYWNQMFSQ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 55548338) is 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is Cc1nc(CSc2ccccc2C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cs1.

What is the InChIKey of 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?

The InChIKey is TVRFJHYWNQMFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S3/c1-11-23-13(8-28-11)9-29-17-5-3-2-4-14(17)19(27)25-20-24-16(10-30-20)12-6-15(18(21)26)22-7-12/h2-8,10,22H,9H2,1H3,(H2,21,26)(H,24,25,27).

What are the key properties of 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?

4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 455.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55548338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).