2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid

C25H18Cl2N4O7S — CID 135428050

IUPAC2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)c2ccc(C(=O)Nc3nnc(-c4cc(Cl)cc(Cl)c4O)s3)cc2)c(C(=O)O)cc1OC
InChIInChI=1S/C25H18Cl2N4O7S/c1-37-18-9-14(24(35)36)17(10-19(18)38-2)28-21(33)11-3-5-12(6-4-11)22(34)29-25-31-30-23(39-25)15-7-13(26)8-16(27)20(15)32/h3-10,32H,1-2H3,(H,28,33)(H,35,36)(H,29,31,34)
InChIKeyVNCYKKXVXVKBPC-UHFFFAOYSA-N
MW589.41 g/mol
LogP5.44
Rot. Bonds8

About 2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid

2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 135428050) has the molecular formula C25H18Cl2N4O7S and a molecular weight of 589.41 g/mol. Its IUPAC name is 2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID135428050
Molecular FormulaC25H18Cl2N4O7S
Molecular Weight589.41 g/mol
Exact Mass588.03
IUPAC Name2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)c2ccc(C(=O)Nc3nnc(-c4cc(Cl)cc(Cl)c4O)s3)cc2)c(C(=O)O)cc1OC
InChIInChI=1S/C25H18Cl2N4O7S/c1-37-18-9-14(24(35)36)17(10-19(18)38-2)28-21(33)11-3-5-12(6-4-11)22(34)29-25-31-30-23(39-25)15-7-13(26)8-16(27)20(15)32/h3-10,32H,1-2H3,(H,28,33)(H,35,36)(H,29,31,34)
InChIKeyVNCYKKXVXVKBPC-UHFFFAOYSA-N
XLogP5.44
TPSA159.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.41
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3,4-dichloro-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 135491768
1-N-(2-benzoyl-4-chlorophenyl)-4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-dicarboxamide
CID 135461118
2-[(3,4-dichlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16776960
4-N-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[4-(triazol-2-yl)phenyl]benzene-1,4-dicarboxamide
CID 135510041
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1398313
2-[(3-chlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16777026
N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 1078967
3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-N-(4-phenoxyphenyl)benzamide
CID 135431707
1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea
CID 135540547
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-fluoro-4-methoxybenzamide
CID 86834917
N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 2345637
4,5-dimethoxy-2-(thiophene-3-carbonylamino)benzoic acid
CID 16771039

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid (CID 135428050) is 2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)c2ccc(C(=O)Nc3nnc(-c4cc(Cl)cc(Cl)c4O)s3)cc2)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is VNCYKKXVXVKBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O7S/c1-37-18-9-14(24(35)36)17(10-19(18)38-2)28-21(33)11-3-5-12(6-4-11)22(34)29-25-31-30-23(39-25)15-7-13(26)8-16(27)20(15)32/h3-10,32H,1-2H3,(H,28,33)(H,35,36)(H,29,31,34).
What are the key properties of 2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid?
2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 589.41 g/mol, XLogP of 5.44, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 135428050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).