ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate

C18H23ClN2O3S — CID 3261049

IUPACethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)n1
InChIInChI=1S/C18H23ClN2O3S/c1-2-24-14(22)4-13-9-25-16(20-13)21-15(23)17-5-11-3-12(6-17)8-18(19,7-11)10-17/h9,11-12H,2-8,10H2,1H3,(H,20,21,23)
InChIKeyWXKJULQQUVKFGR-UHFFFAOYSA-N
MW382.91 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 3261049) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID3261049
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Nameethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)n1
InChIInChI=1S/C18H23ClN2O3S/c1-2-24-14(22)4-13-9-25-16(20-13)21-15(23)17-5-11-3-12(6-17)8-18(19,7-11)10-17/h9,11-12H,2-8,10H2,1H3,(H,20,21,23)
InChIKeyWXKJULQQUVKFGR-UHFFFAOYSA-N
XLogP3.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 4098348
ethyl 2-[2-[(1-methylcyclopentanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 78909599
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 7948017
N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 108745940
ethyl 2-[2-(cyclopentanecarbonylamino)-1,3-thiazol-4-yl]acetate
CID 43405484
(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 2374890
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-(piperidine-4-carbonylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262721
ethyl 2-[2-[[2-(4-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3826746
ethyl 2-[2-[[2-(thian-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 80710853
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate (CID 3261049) is ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)n1.
What is the InChIKey of ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is WXKJULQQUVKFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3S/c1-2-24-14(22)4-13-9-25-16(20-13)21-15(23)17-5-11-3-12(6-17)8-18(19,7-11)10-17/h9,11-12H,2-8,10H2,1H3,(H,20,21,23).
What are the key properties of ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 382.91 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3261049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).