3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid

C18H16Cl3N3O4S — CID 44721806

IUPAC3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
SMILESCOc1ccccc1C(=O)NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H16Cl3N3O4S/c1-28-13-8-3-2-7-12(13)14(25)23-16(18(19,20)21)24-17(29)22-11-6-4-5-10(9-11)15(26)27/h2-9,16H,1H3,(H,23,25)(H,26,27)(H2,22,24,29)
InChIKeyZKOMVFYISVXCGW-UHFFFAOYSA-N
MW476.77 g/mol
LogP3.81
Rot. Bonds6

About 3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid

3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid (PubChem CID 44721806) has the molecular formula C18H16Cl3N3O4S and a molecular weight of 476.77 g/mol. Its IUPAC name is 3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
PubChem CID44721806
Molecular FormulaC18H16Cl3N3O4S
Molecular Weight476.77 g/mol
Exact Mass474.99
IUPAC Name3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
SMILESCOc1ccccc1C(=O)NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H16Cl3N3O4S/c1-28-13-8-3-2-7-12(13)14(25)23-16(18(19,20)21)24-17(29)22-11-6-4-5-10(9-11)15(26)27/h2-9,16H,1H3,(H,23,25)(H,26,27)(H2,22,24,29)
InChIKeyZKOMVFYISVXCGW-UHFFFAOYSA-N
XLogP3.81
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.77
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3465127
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2829906
ethyl 4-[[(1R)-2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 92844247
2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 3745827
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]benzamide
CID 3841401
3-[(2,2,2-trichloro-1-formamidoethyl)carbamothioylamino]benzoic acid
CID 134099289
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 2268701
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995
3-methoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2831444

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid (CID 44721806) is 3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid is COc1ccccc1C(=O)NC(NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
The InChIKey is ZKOMVFYISVXCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O4S/c1-28-13-8-3-2-7-12(13)14(25)23-16(18(19,20)21)24-17(29)22-11-6-4-5-10(9-11)15(26)27/h2-9,16H,1H3,(H,23,25)(H,26,27)(H2,22,24,29).
What are the key properties of 3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid?
3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid has a molecular weight of 476.77 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2,2-trichloro-1-[(2-methoxybenzoyl)amino]ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 44721806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).