[(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate

C19H16Cl2FN3O2S — CID 89449117

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate
SMILESCc1nsc(-c2cc(F)c(N)cc2Cl)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C19H16Cl2FN3O2S/c1-9-17(18(28-25-9)12-7-15(22)16(23)8-14(12)21)24-19(26)27-10(2)11-5-3-4-6-13(11)20/h3-8,10H,23H2,1-2H3,(H,24,26)/t10-/m1/s1
InChIKeyIMWHEZDMVXALQW-SNVBAGLBSA-N
MW440.33 g/mol
LogP6.46
Rot. Bonds4

About [(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate

[(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate (PubChem CID 89449117) has the molecular formula C19H16Cl2FN3O2S and a molecular weight of 440.33 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate
PubChem CID89449117
Molecular FormulaC19H16Cl2FN3O2S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate
SMILESCc1nsc(-c2cc(F)c(N)cc2Cl)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C19H16Cl2FN3O2S/c1-9-17(18(28-25-9)12-7-15(22)16(23)8-14(12)21)24-19(26)27-10(2)11-5-3-4-6-13(11)20/h3-8,10H,23H2,1-2H3,(H,24,26)/t10-/m1/s1
InChIKeyIMWHEZDMVXALQW-SNVBAGLBSA-N
XLogP6.46
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-chloro-4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78058000
methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate
CID 78057800
methyl 2-[3-chloro-4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]phenyl]acetate
CID 71266699
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid
CID 71267118
methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetate
CID 71267116
disodium;1-[4-[5-chloro-4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]-2-methylphenyl]phenyl]cyclopropane-1-carboxylic acid;[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[2-chloro-5-methyl-4-[4-[1-(oxomethyl)cyclopropyl]phenyl]phenyl]-3-methyl-1,2-thiazol-4-yl]carbamate;dihydroxide
CID 158380566
1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid
CID 78057819
methyl 1-[6-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-pyridinyl]cyclopropane-1-carboxylate
CID 71266466
methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687
2-[6-[2-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]acetic acid
CID 71267062
2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 123373619
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate (CID 89449117) is [(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate is Cc1nsc(-c2cc(F)c(N)cc2Cl)c1NC(=O)O[C@H](C)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate?
The InChIKey is IMWHEZDMVXALQW-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16Cl2FN3O2S/c1-9-17(18(28-25-9)12-7-15(22)16(23)8-14(12)21)24-19(26)27-10(2)11-5-3-4-6-13(11)20/h3-8,10H,23H2,1-2H3,(H,24,26)/t10-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate?
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate has a molecular weight of 440.33 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] N-[5-(4-amino-2-chloro-5-fluorophenyl)-3-methyl-1,2-thiazol-4-yl]carbamate is sourced from PubChem (CID 89449117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).