tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate

C24H30ClN3O5S — CID 118345219

About tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 118345219) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 118345219
• Molecular Formula: C24H30ClN3O5S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.16
• IUPAC Name: tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30ClN3O5S/c1-15(28-21(29)13-26-22(30)33-24(2,3)4)5-9-18-12-27-23(34-18)32-20-10-8-17(11-19(20)25)31-14-16-6-7-16/h5,8-12,15-16H,6-7,13-14H2,1-4H3,(H,26,30)(H,28,29)/b9-5+/t15-/m0/s1
• InChIKey: BWNKNLKIAMEMNT-BOSPYUDASA-N
• XLogP: 5.42
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate (CID 118345219) is tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate is C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is BWNKNLKIAMEMNT-BOSPYUDASA-N. The full InChI is InChI=1S/C24H30ClN3O5S/c1-15(28-21(29)13-26-22(30)33-24(2,3)4)5-9-18-12-27-23(34-18)32-20-10-8-17(11-19(20)25)31-14-16-6-7-16/h5,8-12,15-16H,6-7,13-14H2,1-4H3,(H,26,30)(H,28,29)/b9-5+/t15-/m0/s1.

What are the key properties of tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 508.04 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 118345219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).