2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid

C17H12Cl2N2O5S — CID 28687675

IUPAC2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H12Cl2N2O5S/c18-10-7-11(19)12(6-9(10)16(23)24)20-17(27)21-15(22)8-1-2-13-14(5-8)26-4-3-25-13/h1-2,5-7H,3-4H2,(H,23,24)(H2,20,21,22,27)
InChIKeyNGZJJUHGJJBSKJ-UHFFFAOYSA-N
MW427.27 g/mol
LogP3.59
Rot. Bonds3

About 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid

2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid (PubChem CID 28687675) has the molecular formula C17H12Cl2N2O5S and a molecular weight of 427.27 g/mol. Its IUPAC name is 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
PubChem CID28687675
Molecular FormulaC17H12Cl2N2O5S
Molecular Weight427.27 g/mol
Exact Mass425.98
IUPAC Name2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
SMILESO=C(NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H12Cl2N2O5S/c18-10-7-11(19)12(6-9(10)16(23)24)20-17(27)21-15(22)8-1-2-13-14(5-8)26-4-3-25-13/h1-2,5-7H,3-4H2,(H,23,24)(H2,20,21,22,27)
InChIKeyNGZJJUHGJJBSKJ-UHFFFAOYSA-N
XLogP3.59
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28687511
5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
CID 28686974
2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688469
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688013
N-[(2-benzoyl-4-chlorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17103251
3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 17099467
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099450
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4511810
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17116190
N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17100249

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid?
The IUPAC name of 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid (CID 28687675) is 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid?
The canonical SMILES for 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid is O=C(NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid?
The InChIKey is NGZJJUHGJJBSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O5S/c18-10-7-11(19)12(6-9(10)16(23)24)20-17(27)21-15(22)8-1-2-13-14(5-8)26-4-3-25-13/h1-2,5-7H,3-4H2,(H,23,24)(H2,20,21,22,27).
What are the key properties of 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid?
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid has a molecular weight of 427.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 28687675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).