(5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate

C11H8Cl2N2O3S — CID 30501026

IUPAC(5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCc1nnsc1Cl
InChIInChI=1S/C11H8Cl2N2O3S/c1-17-9-3-2-6(12)4-7(9)11(16)18-5-8-10(13)19-15-14-8/h2-4H,5H2,1H3
InChIKeyCCAIUNCPVHVYGB-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.21
Rot. Bonds4

About (5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate

(5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate (PubChem CID 30501026) has the molecular formula C11H8Cl2N2O3S and a molecular weight of 319.17 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate
PubChem CID30501026
Molecular FormulaC11H8Cl2N2O3S
Molecular Weight319.17 g/mol
Exact Mass317.96
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCc1nnsc1Cl
InChIInChI=1S/C11H8Cl2N2O3S/c1-17-9-3-2-6(12)4-7(9)11(16)18-5-8-10(13)19-15-14-8/h2-4H,5H2,1H3
InChIKeyCCAIUNCPVHVYGB-UHFFFAOYSA-N
XLogP3.21
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chlorothiadiazol-4-yl)methyl 2-(difluoromethoxy)-3-methoxybenzoate
CID 55419939
(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
CID 7235683
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614690
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
(2-methoxy-5-methylphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450676
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-2-hydroxybenzoate
CID 7787439
5-chloro-2-methoxybenzoate
CID 6933314
[2-(butylcarbamoylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738375
(5-acetyl-2-methoxyphenyl)methyl 5-chloro-2-hydroxybenzoate
CID 2602816
[2-(3,5-dichloroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235662
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2629966

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate (CID 30501026) is (5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCc1nnsc1Cl.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate?
The InChIKey is CCAIUNCPVHVYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O3S/c1-17-9-3-2-6(12)4-7(9)11(16)18-5-8-10(13)19-15-14-8/h2-4H,5H2,1H3.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate?
(5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate has a molecular weight of 319.17 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 30501026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).