3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C22H21ClN2O2S — CID 5114348

IUPAC3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1
InChIInChI=1S/C22H21ClN2O2S/c1-2-3-14-27-17-11-8-16(9-12-17)10-13-21(26)25-22-24-20(15-28-22)18-6-4-5-7-19(18)23/h4-13,15H,2-3,14H2,1H3,(H,24,25,26)
InChIKeyQTWYIDQLYYWMCA-UHFFFAOYSA-N
MW412.94 g/mol
LogP6.29
Rot. Bonds8

About 3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 5114348) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID5114348
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1
InChIInChI=1S/C22H21ClN2O2S/c1-2-3-14-27-17-11-8-16(9-12-17)10-13-21(26)25-22-24-20(15-28-22)18-6-4-5-7-19(18)23/h4-13,15H,2-3,14H2,1H3,(H,24,25,26)
InChIKeyQTWYIDQLYYWMCA-UHFFFAOYSA-N
XLogP6.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4138208
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5203328
3-(4-butoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 2792142
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 108764615
(Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 46235790
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5211399
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4184713
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779
(E)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19228487
3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3325625
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide
CID 76542037

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 5114348) is 3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is QTWYIDQLYYWMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-2-3-14-27-17-11-8-16(9-12-17)10-13-21(26)25-22-24-20(15-28-22)18-6-4-5-7-19(18)23/h4-13,15H,2-3,14H2,1H3,(H,24,25,26).
What are the key properties of 3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 412.94 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 5114348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).