2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid

C18H21F2N3O4S2 — CID 71004169

About 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid

2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid (PubChem CID 71004169) has the molecular formula C18H21F2N3O4S2 and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 71004169
• Molecular Formula: C18H21F2N3O4S2
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.09
• IUPAC Name: 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(CSc1nc(C(=O)O)cs1)NC[C@H]1CN(CC2C=C(F)C(F)=CC2)CCO1
• InChI: InChI=1S/C18H21F2N3O4S2/c19-13-2-1-11(5-14(13)20)7-23-3-4-27-12(8-23)6-21-16(24)10-29-18-22-15(9-28-18)17(25)26/h2,5,9,11-12H,1,3-4,6-8,10H2,(H,21,24)(H,25,26)/t11?,12-/m0/s1
• InChIKey: IAMILCSQQCRMQM-KIYNQFGBSA-N
• XLogP: 2.48
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid (CID 71004169) is 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid is O=C(CSc1nc(C(=O)O)cs1)NC[C@H]1CN(CC2C=C(F)C(F)=CC2)CCO1.

What is the InChIKey of 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid?

The InChIKey is IAMILCSQQCRMQM-KIYNQFGBSA-N. The full InChI is InChI=1S/C18H21F2N3O4S2/c19-13-2-1-11(5-14(13)20)7-23-3-4-27-12(8-23)6-21-16(24)10-29-18-22-15(9-28-18)17(25)26/h2,5,9,11-12H,1,3-4,6-8,10H2,(H,21,24)(H,25,26)/t11?,12-/m0/s1.

What are the key properties of 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid?

2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 445.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 71004169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).