4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid

C18H13N3O3S2 — CID 167475705

IUPAC4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(-c2ccccc2C#N)n1
InChIInChI=1S/C18H13N3O3S2/c1-24-15-8-11(18(22)23)6-7-14(15)21-26-16-10-25-17(20-16)13-5-3-2-4-12(13)9-19/h2-8,10,21H,1H3,(H,22,23)
InChIKeyVAKAUQOIQFSHTH-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.51
Rot. Bonds6

About 4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid

4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid (PubChem CID 167475705) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
PubChem CID167475705
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(-c2ccccc2C#N)n1
InChIInChI=1S/C18H13N3O3S2/c1-24-15-8-11(18(22)23)6-7-14(15)21-26-16-10-25-17(20-16)13-5-3-2-4-12(13)9-19/h2-8,10,21H,1H3,(H,22,23)
InChIKeyVAKAUQOIQFSHTH-UHFFFAOYSA-N
XLogP4.51
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475917
3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167476809
4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476127
3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475311
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476384
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
3-methoxy-4-[[2-[2-(2-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476237
3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475765
2-fluoro-4-[[2-[2-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-hydroxyphenyl]-1,3-thiazol-4-yl]sulfanylamino]-5-methoxybenzoic acid
CID 167476754
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid (CID 167475705) is 4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NSc1csc(-c2ccccc2C#N)n1.
What is the InChIKey of 4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
The InChIKey is VAKAUQOIQFSHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c1-24-15-8-11(18(22)23)6-7-14(15)21-26-16-10-25-17(20-16)13-5-3-2-4-12(13)9-19/h2-8,10,21H,1H3,(H,22,23).
What are the key properties of 4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid?
4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid has a molecular weight of 383.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167475705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).