2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole

C20H22N5O5S3- — CID 167244572

About 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole

2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (PubChem CID 167244572) has the molecular formula C20H22N5O5S3- and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
• PubChem CID: 167244572
• Molecular Formula: C20H22N5O5S3-
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.08
• IUPAC Name: 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
• SMILES: CCc1nc([C@H](Cc2ccc(NS(=O)[O-])cc2)Nc2scnc2C(=O)NCC(=O)OC)cs1
• InChI: InChI=1S/C20H23N5O5S3/c1-3-16-23-15(10-31-16)14(8-12-4-6-13(7-5-12)25-33(28)29)24-20-18(22-11-32-20)19(27)21-9-17(26)30-2/h4-7,10-11,14,24-25H,3,8-9H2,1-2H3,(H,21,27)(H,28,29)/p-1/t14-/m0/s1
• InChIKey: MHXXVXJOPBXZJD-AWEZNQCLSA-M
• XLogP: 2.67
• TPSA: 145.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?

The IUPAC name of 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (CID 167244572) is 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.

What is the SMILES notation for 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?

The canonical SMILES for 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is CCc1nc([C@H](Cc2ccc(NS(=O)[O-])cc2)Nc2scnc2C(=O)NCC(=O)OC)cs1.

What is the InChIKey of 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?

The InChIKey is MHXXVXJOPBXZJD-AWEZNQCLSA-M. The full InChI is InChI=1S/C20H23N5O5S3/c1-3-16-23-15(10-31-16)14(8-12-4-6-13(7-5-12)25-33(28)29)24-20-18(22-11-32-20)19(27)21-9-17(26)30-2/h4-7,10-11,14,24-25H,3,8-9H2,1-2H3,(H,21,27)(H,28,29)/p-1/t14-/m0/s1.

What are the key properties of 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?

2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole has a molecular weight of 508.63 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 167244572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).