(2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate

C12H10Cl2N2O2S — CID 103720421

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
SMILESCc1nc(COC(=O)c2cc(N)cc(Cl)c2Cl)cs1
InChIInChI=1S/C12H10Cl2N2O2S/c1-6-16-8(5-19-6)4-18-12(17)9-2-7(15)3-10(13)11(9)14/h2-3,5H,4,15H2,1H3
InChIKeyKLVKOUGSJCEHNB-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.70
Rot. Bonds3

About (2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate

(2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate (PubChem CID 103720421) has the molecular formula C12H10Cl2N2O2S and a molecular weight of 317.20 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
PubChem CID103720421
Molecular FormulaC12H10Cl2N2O2S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
SMILESCc1nc(COC(=O)c2cc(N)cc(Cl)c2Cl)cs1
InChIInChI=1S/C12H10Cl2N2O2S/c1-6-16-8(5-19-6)4-18-12(17)9-2-7(15)3-10(13)11(9)14/h2-3,5H,4,15H2,1H3
InChIKeyKLVKOUGSJCEHNB-UHFFFAOYSA-N
XLogP3.70
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960
(2-methyl-1,3-thiazol-4-yl)methyl 4-amino-2-methylbenzoate
CID 64982506
4-amino-2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 61282058
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
(3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate
CID 103897833
1-(4-amino-3,5-dichlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116609921
(2-methyl-1,3-thiazol-4-yl)methyl 5-acetamido-2-fluorobenzoate
CID 154775171
2-ethylbutyl 5-amino-2,3-dichlorobenzoate
CID 107199210
(2-methyl-1,3-thiazol-4-yl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 2573534
[2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731957
(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199246
3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
CID 107199119

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate (CID 103720421) is (2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate is Cc1nc(COC(=O)c2cc(N)cc(Cl)c2Cl)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is KLVKOUGSJCEHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2S/c1-6-16-8(5-19-6)4-18-12(17)9-2-7(15)3-10(13)11(9)14/h2-3,5H,4,15H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate?
(2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 317.20 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 103720421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).