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

C22H20Cl2N2O2S — CID 5203328

IUPACN-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCCCCOc1ccc(-c2csc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H20Cl2N2O2S/c1-2-3-12-28-17-8-6-16(7-9-17)20-14-29-22(25-20)26-21(27)11-5-15-4-10-18(23)19(24)13-15/h4-11,13-14H,2-3,12H2,1H3,(H,25,26,27)
InChIKeyHJACWGVNVVHNOV-UHFFFAOYSA-N
MW447.39 g/mol
LogP6.95
Rot. Bonds8

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

N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 5203328) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID5203328
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC NameN-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCCCCOc1ccc(-c2csc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H20Cl2N2O2S/c1-2-3-12-28-17-8-6-16(7-9-17)20-14-29-22(25-20)26-21(27)11-5-15-4-10-18(23)19(24)13-15/h4-11,13-14H,2-3,12H2,1H3,(H,25,26,27)
InChIKeyHJACWGVNVVHNOV-UHFFFAOYSA-N
XLogP6.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 56.95
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
3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5114348
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071627
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5071825
3-(3,4-dichlorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4609730
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4161376
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071631
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
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4080278
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071633

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 5203328) is N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is CCCCOc1ccc(-c2csc(NC(=O)C=Cc3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is HJACWGVNVVHNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c1-2-3-12-28-17-8-6-16(7-9-17)20-14-29-22(25-20)26-21(27)11-5-15-4-10-18(23)19(24)13-15/h4-11,13-14H,2-3,12H2,1H3,(H,25,26,27).
What are the key properties of N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide?
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 447.39 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 5203328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).