4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one

C21H23ClN2O2S — CID 90979984

IUPAC4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
SMILESCOc1ccc(CCNc2c(-c3ccccc3)sn(C(C)C)c2=O)cc1Cl
InChIInChI=1S/C21H23ClN2O2S/c1-14(2)24-21(25)19(20(27-24)16-7-5-4-6-8-16)23-12-11-15-9-10-18(26-3)17(22)13-15/h4-10,13-14,23H,11-12H2,1-3H3
InChIKeyBYKKDVYJAYYLGD-UHFFFAOYSA-N
MW402.95 g/mol
LogP5.47
Rot. Bonds7

About 4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one

4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one (PubChem CID 90979984) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
PubChem CID90979984
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
SMILESCOc1ccc(CCNc2c(-c3ccccc3)sn(C(C)C)c2=O)cc1Cl
InChIInChI=1S/C21H23ClN2O2S/c1-14(2)24-21(25)19(20(27-24)16-7-5-4-6-8-16)23-12-11-15-9-10-18(26-3)17(22)13-15/h4-10,13-14,23H,11-12H2,1-3H3
InChIKeyBYKKDVYJAYYLGD-UHFFFAOYSA-N
XLogP5.47
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
CID 68682913
(1R)-2-[2-(3-chloro-4-methoxyphenyl)ethylamino]-1-phenylethanol
CID 7319732
3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551524
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-oxopropanamide
CID 115175874
2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115132118
3-(3-chloro-4-methoxyphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55510042
3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methyl-6-phenyl-1,2,4-triazin-2-ium-5-one
CID 1420402
3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 43727125
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
CID 59453588
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
3-[4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoic acid
CID 139945746
4-[2-(3-chloro-4-methoxyphenyl)ethylimino]-1,1-dioxo-5-phenyl-2-propan-2-yl-1,2-thiazolidin-3-one
CID 91588378

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
The IUPAC name of 4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one (CID 90979984) is 4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one.
What is the SMILES notation for 4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
The canonical SMILES for 4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one is COc1ccc(CCNc2c(-c3ccccc3)sn(C(C)C)c2=O)cc1Cl.
What is the InChIKey of 4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
The InChIKey is BYKKDVYJAYYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-14(2)24-21(25)19(20(27-24)16-7-5-4-6-8-16)23-12-11-15-9-10-18(26-3)17(22)13-15/h4-10,13-14,23H,11-12H2,1-3H3.
What are the key properties of 4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one?
4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one has a molecular weight of 402.95 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-methoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one is sourced from PubChem (CID 90979984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).