O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate

C23H28N2O2S3 — CID 3930109

IUPACO-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
SMILESC=CCN(C(=O)CSC(=S)OCC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1
InChIInChI=1S/C23H28N2O2S3/c1-3-14-25(21(26)16-30-23(28)27-4-2)22-24-20(15-29-22)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h3,10-13,15,17H,1,4-9,14,16H2,2H3
InChIKeyAJOJZDYZLCPGRR-UHFFFAOYSA-N
MW460.69 g/mol
LogP6.43
Rot. Bonds8

About O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate

O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate (PubChem CID 3930109) has the molecular formula C23H28N2O2S3 and a molecular weight of 460.69 g/mol. Its IUPAC name is O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
PubChem CID3930109
Molecular FormulaC23H28N2O2S3
Molecular Weight460.69 g/mol
Exact Mass460.13
IUPAC NameO-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
SMILESC=CCN(C(=O)CSC(=S)OCC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1
InChIInChI=1S/C23H28N2O2S3/c1-3-14-25(21(26)16-30-23(28)27-4-2)22-24-20(15-29-22)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h3,10-13,15,17H,1,4-9,14,16H2,2H3
InChIKeyAJOJZDYZLCPGRR-UHFFFAOYSA-N
XLogP6.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
CID 17271421
1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2,3-dimethylphenyl)-1-propylurea
CID 22433512
ethyl 4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]-methylamino]benzoate;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
CID 158568690
1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-propylurea
CID 22433513
3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
CID 22433484
trans-[2-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230377
3-(2-chlorophenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
CID 22433516
2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 26212357
4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoic acid;ethyl 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
CID 160564337
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-prop-2-enylacetamide
CID 41169254
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087

Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate (CID 3930109) is O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate is C=CCN(C(=O)CSC(=S)OCC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1.
What is the InChIKey of O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is AJOJZDYZLCPGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S3/c1-3-14-25(21(26)16-30-23(28)27-4-2)22-24-20(15-29-22)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h3,10-13,15,17H,1,4-9,14,16H2,2H3.
What are the key properties of O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate?
O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 460.69 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 3930109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).