ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate

C18H18ClF3N4O3S — CID 90528051

About ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate

ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (PubChem CID 90528051) has the molecular formula C18H18ClF3N4O3S and a molecular weight of 462.88 g/mol. Its IUPAC name is ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
• PubChem CID: 90528051
• Molecular Formula: C18H18ClF3N4O3S
• Molecular Weight: 462.88 g/mol
• Exact Mass: 462.07
• IUPAC Name: ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
• SMILES: CCOC(=O)Nc1nc2c(s1)CN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CC2
• InChI: InChI=1S/C18H18ClF3N4O3S/c1-2-29-17(28)25-16-24-12-5-6-26(8-14(12)30-16)9-15(27)23-13-7-10(18(20,21)22)3-4-11(13)19/h3-4,7H,2,5-6,8-9H2,1H3,(H,23,27)(H,24,25,28)
• InChIKey: XLUXSDVUPMRLFJ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.88
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

The IUPAC name of ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (CID 90528051) is ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

What is the SMILES notation for ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

The canonical SMILES for ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is CCOC(=O)Nc1nc2c(s1)CN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)CC2.

What is the InChIKey of ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

The InChIKey is XLUXSDVUPMRLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3S/c1-2-29-17(28)25-16-24-12-5-6-26(8-14(12)30-16)9-15(27)23-13-7-10(18(20,21)22)3-4-11(13)19/h3-4,7H,2,5-6,8-9H2,1H3,(H,23,27)(H,24,25,28).

What are the key properties of ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate?

ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate has a molecular weight of 462.88 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 90528051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).