2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid

C16H9ClF4N2O4S — CID 22780569

IUPAC2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c(F)c1F
InChIInChI=1S/C16H9ClF4N2O4S/c1-27-13-11(20)9(18)8(10(19)12(13)21)14(24)23-16(28)22-5-2-3-7(17)6(4-5)15(25)26/h2-4H,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyDEIZMVCRNPBUPB-UHFFFAOYSA-N
MW436.77 g/mol
LogP3.73
Rot. Bonds4

About 2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid

2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 22780569) has the molecular formula C16H9ClF4N2O4S and a molecular weight of 436.77 g/mol. Its IUPAC name is 2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID22780569
Molecular FormulaC16H9ClF4N2O4S
Molecular Weight436.77 g/mol
Exact Mass435.99
IUPAC Name2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c(F)c1F
InChIInChI=1S/C16H9ClF4N2O4S/c1-27-13-11(20)9(18)8(10(19)12(13)21)14(24)23-16(28)22-5-2-3-7(17)6(4-5)15(25)26/h2-4H,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyDEIZMVCRNPBUPB-UHFFFAOYSA-N
XLogP3.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.77
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114280
N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22776426
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114278
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17317550
2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114304
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17316619
2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 17103891
2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 4506898
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17104896
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 17115591

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid (CID 22780569) is 2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid is COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)c(F)c1F.
What is the InChIKey of 2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is DEIZMVCRNPBUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF4N2O4S/c1-27-13-11(20)9(18)8(10(19)12(13)21)14(24)23-16(28)22-5-2-3-7(17)6(4-5)15(25)26/h2-4H,1H3,(H,25,26)(H2,22,23,24,28).
What are the key properties of 2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 436.77 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 22780569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).