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

C26H26ClN3O5S — CID 118344460

IUPACethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1
InChIInChI=1S/C26H26ClN3O5S/c1-3-33-25(32)22-12-18(10-11-28-22)24(31)30-16(2)4-8-20-14-29-26(36-20)35-23-9-7-19(13-21(23)27)34-15-17-5-6-17/h4,7-14,16-17H,3,5-6,15H2,1-2H3,(H,30,31)/b8-4+/t16-/m0/s1
InChIKeyMYSJSIIRNJHIHJ-YCOJEUHLSA-N
MW528.03 g/mol
LogP5.78
Rot. Bonds11

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

ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate (PubChem CID 118344460) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate
PubChem CID118344460
Molecular FormulaC26H26ClN3O5S
Molecular Weight528.03 g/mol
Exact Mass527.13
IUPAC Nameethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1
InChIInChI=1S/C26H26ClN3O5S/c1-3-33-25(32)22-12-18(10-11-28-22)24(31)30-16(2)4-8-20-14-29-26(36-20)35-23-9-7-19(13-21(23)27)34-15-17-5-6-17/h4,7-14,16-17H,3,5-6,15H2,1-2H3,(H,30,31)/b8-4+/t16-/m0/s1
InChIKeyMYSJSIIRNJHIHJ-YCOJEUHLSA-N
XLogP5.78
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate (CID 118344460) is ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate is CCOC(=O)c1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1.
What is the InChIKey of ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is MYSJSIIRNJHIHJ-YCOJEUHLSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c1-3-33-25(32)22-12-18(10-11-28-22)24(31)30-16(2)4-8-20-14-29-26(36-20)35-23-9-7-19(13-21(23)27)34-15-17-5-6-17/h4,7-14,16-17H,3,5-6,15H2,1-2H3,(H,30,31)/b8-4+/t16-/m0/s1.
What are the key properties of ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate?
ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 528.03 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 118344460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).