2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

C20H15Cl2N3O3S2 — CID 87886138

IUPAC2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NN=CCc2csc(-c3ccc(Cl)cc3)c2O)cc1Cl
InChIInChI=1S/C20H15Cl2N3O3S2/c21-13-3-1-11(2-4-13)18-17(26)12(10-30-18)7-8-23-25-20(29)24-14-5-6-15(19(27)28)16(22)9-14/h1-6,8-10,26H,7H2,(H,27,28)(H2,24,25,29)
InChIKeyYOZJAYOVSHHXTN-UHFFFAOYSA-N
MW480.40 g/mol
LogP5.64
Rot. Bonds6

About 2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (PubChem CID 87886138) has the molecular formula C20H15Cl2N3O3S2 and a molecular weight of 480.40 g/mol. Its IUPAC name is 2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
PubChem CID87886138
Molecular FormulaC20H15Cl2N3O3S2
Molecular Weight480.40 g/mol
Exact Mass478.99
IUPAC Name2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NN=CCc2csc(-c3ccc(Cl)cc3)c2O)cc1Cl
InChIInChI=1S/C20H15Cl2N3O3S2/c21-13-3-1-11(2-4-13)18-17(26)12(10-30-18)7-8-23-25-20(29)24-14-5-6-15(19(27)28)16(22)9-14/h1-6,8-10,26H,7H2,(H,27,28)(H2,24,25,29)
InChIKeyYOZJAYOVSHHXTN-UHFFFAOYSA-N
XLogP5.64
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 58636425
2-chloro-4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-(ethylcarbamoyloxy)thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 143240535
4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 59693185
2-chloro-4-(methanethioylamino)benzoic acid
CID 177332545
3-[3-[1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
CID 58209814
2-chloro-4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid
CID 1328323
4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
CID 115432438
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
3-[[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136851899
3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693126
2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17114395
4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid
CID 62800000

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (CID 87886138) is 2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NN=CCc2csc(-c3ccc(Cl)cc3)c2O)cc1Cl.
What is the InChIKey of 2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is YOZJAYOVSHHXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3S2/c21-13-3-1-11(2-4-13)18-17(26)12(10-30-18)7-8-23-25-20(29)24-14-5-6-15(19(27)28)16(22)9-14/h1-6,8-10,26H,7H2,(H,27,28)(H2,24,25,29).
What are the key properties of 2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 480.40 g/mol, XLogP of 5.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 87886138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).