ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate

C29H32ClN3O5S — CID 160740512

About ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate

ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate (PubChem CID 160740512) has the molecular formula C29H32ClN3O5S and a molecular weight of 570.11 g/mol. Its IUPAC name is ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate
• PubChem CID: 160740512
• Molecular Formula: C29H32ClN3O5S
• Molecular Weight: 570.11 g/mol
• Exact Mass: 569.18
• IUPAC Name: ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate
• SMILES: CCOC(=O)CCCc1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1
• InChI: InChI=1S/C29H32ClN3O5S/c1-3-36-27(34)6-4-5-22-15-21(13-14-31-22)28(35)33-19(2)7-11-24-17-32-29(39-24)38-26-12-10-23(16-25(26)30)37-18-20-8-9-20/h7,10-17,19-20H,3-6,8-9,18H2,1-2H3,(H,33,35)/b11-7+/t19-/m0/s1
• InChIKey: RVNBDHDDRHUCNU-SSVWKNEZSA-N
• XLogP: 6.49
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.11
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate?

The IUPAC name of ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate (CID 160740512) is ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate.

What is the SMILES notation for ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate?

The canonical SMILES for ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate is CCOC(=O)CCCc1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1.

What is the InChIKey of ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate?

The InChIKey is RVNBDHDDRHUCNU-SSVWKNEZSA-N. The full InChI is InChI=1S/C29H32ClN3O5S/c1-3-36-27(34)6-4-5-22-15-21(13-14-31-22)28(35)33-19(2)7-11-24-17-32-29(39-24)38-26-12-10-23(16-25(26)30)37-18-20-8-9-20/h7,10-17,19-20H,3-6,8-9,18H2,1-2H3,(H,33,35)/b11-7+/t19-/m0/s1.

What are the key properties of ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate?

ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate has a molecular weight of 570.11 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate is sourced from PubChem (CID 160740512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).