N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide

C21H25ClN2O3S2 — CID 118344399

IUPACN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1
InChIInChI=1S/C21H25ClN2O3S2/c1-14(24-20(25)9-10-28-2)3-7-17-12-23-21(29-17)27-19-8-6-16(11-18(19)22)26-13-15-4-5-15/h3,6-8,11-12,14-15H,4-5,9-10,13H2,1-2H3,(H,24,25)/b7-3+/t14-/m0/s1
InChIKeyXIUTVDZXCCSSOL-RRFAQUSLSA-N
MW453.03 g/mol
LogP5.65
Rot. Bonds11

About N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide (PubChem CID 118344399) has the molecular formula C21H25ClN2O3S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide
PubChem CID118344399
Molecular FormulaC21H25ClN2O3S2
Molecular Weight453.03 g/mol
Exact Mass452.10
IUPAC NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1
InChIInChI=1S/C21H25ClN2O3S2/c1-14(24-20(25)9-10-28-2)3-7-17-12-23-21(29-17)27-19-8-6-16(11-18(19)22)26-13-15-4-5-15/h3,6-8,11-12,14-15H,4-5,9-10,13H2,1-2H3,(H,24,25)/b7-3+/t14-/m0/s1
InChIKeyXIUTVDZXCCSSOL-RRFAQUSLSA-N
XLogP5.65
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide (CID 118344399) is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide is CSCCC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1.
What is the InChIKey of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide?
The InChIKey is XIUTVDZXCCSSOL-RRFAQUSLSA-N. The full InChI is InChI=1S/C21H25ClN2O3S2/c1-14(24-20(25)9-10-28-2)3-7-17-12-23-21(29-17)27-19-8-6-16(11-18(19)22)26-13-15-4-5-15/h3,6-8,11-12,14-15H,4-5,9-10,13H2,1-2H3,(H,24,25)/b7-3+/t14-/m0/s1.
What are the key properties of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide?
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide has a molecular weight of 453.03 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 118344399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).