3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid

C12H9Cl2N3O3S — CID 82811622

IUPAC3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1nccs1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H9Cl2N3O3S/c13-7-3-6(11(18)19)4-8(14)10(7)17-12(20)16-5-9-15-1-2-21-9/h1-4H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyNCFOZIKOLSZEHF-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.47
Rot. Bonds4

About 3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid

3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 82811622) has the molecular formula C12H9Cl2N3O3S and a molecular weight of 346.20 g/mol. Its IUPAC name is 3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID82811622
Molecular FormulaC12H9Cl2N3O3S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1nccs1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H9Cl2N3O3S/c13-7-3-6(11(18)19)4-8(14)10(7)17-12(20)16-5-9-15-1-2-21-9/h1-4H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyNCFOZIKOLSZEHF-UHFFFAOYSA-N
XLogP3.47
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid (CID 82811622) is 3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1nccs1)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is NCFOZIKOLSZEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3S/c13-7-3-6(11(18)19)4-8(14)10(7)17-12(20)16-5-9-15-1-2-21-9/h1-4H,5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid?
3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 346.20 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82811622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).