(3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate

C10H7ClN2O2S — CID 117215183

IUPAC(3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate
SMILESNc1cc(C(=O)Oc2cccc(Cl)c2)ns1
InChIInChI=1S/C10H7ClN2O2S/c11-6-2-1-3-7(4-6)15-10(14)8-5-9(12)16-13-8/h1-5H,12H2
InChIKeyRBOROTFJESOQEG-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.60
Rot. Bonds2

About (3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate

(3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate (PubChem CID 117215183) has the molecular formula C10H7ClN2O2S and a molecular weight of 254.70 g/mol. Its IUPAC name is (3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate
PubChem CID117215183
Molecular FormulaC10H7ClN2O2S
Molecular Weight254.70 g/mol
Exact Mass253.99
IUPAC Name(3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate
SMILESNc1cc(C(=O)Oc2cccc(Cl)c2)ns1
InChIInChI=1S/C10H7ClN2O2S/c11-6-2-1-3-7(4-6)15-10(14)8-5-9(12)16-13-8/h1-5H,12H2
InChIKeyRBOROTFJESOQEG-UHFFFAOYSA-N
XLogP2.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(3-chlorophenyl) 4-amino-1,2-oxazole-5-carboxylate
CID 117218662
(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate
CID 117215464
(3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate
CID 117213959
4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid
CID 117212836
(3-chlorophenyl) 3,4,5-trihydroxybenzoate
CID 88595944
(3-fluorophenyl) 5-amino-1,2-oxazole-3-carboxylate
CID 117215010
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
(3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate
CID 117215012
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) prop-2-enoate
CID 10241458
1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
CID 6425951

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate?
The IUPAC name of (3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate (CID 117215183) is (3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate?
The canonical SMILES for (3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate is Nc1cc(C(=O)Oc2cccc(Cl)c2)ns1.
What is the InChIKey of (3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate?
The InChIKey is RBOROTFJESOQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S/c11-6-2-1-3-7(4-6)15-10(14)8-5-9(12)16-13-8/h1-5H,12H2.
What are the key properties of (3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate?
(3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate has a molecular weight of 254.70 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 117215183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).