4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C18H16FN3O3S2 — CID 46287575

IUPAC4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-n2c(N)c(C(=O)Nc3cccc(F)c3)sc2=S)c(OC)c1
InChIInChI=1S/C18H16FN3O3S2/c1-24-12-6-7-13(14(9-12)25-2)22-16(20)15(27-18(22)26)17(23)21-11-5-3-4-10(19)8-11/h3-9H,20H2,1-2H3,(H,21,23)
InChIKeyKMDDKYOTYDALKS-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.26
Rot. Bonds5

About 4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 46287575) has the molecular formula C18H16FN3O3S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID46287575
Molecular FormulaC18H16FN3O3S2
Molecular Weight405.48 g/mol
Exact Mass405.06
IUPAC Name4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-n2c(N)c(C(=O)Nc3cccc(F)c3)sc2=S)c(OC)c1
InChIInChI=1S/C18H16FN3O3S2/c1-24-12-6-7-13(14(9-12)25-2)22-16(20)15(27-18(22)26)17(23)21-11-5-3-4-10(19)8-11/h3-9H,20H2,1-2H3,(H,21,23)
InChIKeyKMDDKYOTYDALKS-UHFFFAOYSA-N
XLogP4.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-benzyl-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 42585841
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CID 5141636
N-(3-fluorophenyl)-3-methoxynaphthalene-2-carboxamide
CID 802408
4-amino-3-(3,4-dimethylphenyl)-N-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3538175
5-(2,4-dimethoxyanilino)-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 109245660
2-(2-amino-5-methoxyphenyl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 79517250
N'-[(2,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-N'-methyloxamide
CID 75416455
3-[(2,4-dimethoxybenzoyl)amino]benzoate
CID 7375040
N-(3-fluorophenyl)-6-methoxy-1H-indole-2-carboxamide
CID 110862680
2-(2,5-dimethoxyanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109269933
N-[3-[[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55893037
2-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)quinoline-4-carboxamide
CID 1000946

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 46287575) is 4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is COc1ccc(-n2c(N)c(C(=O)Nc3cccc(F)c3)sc2=S)c(OC)c1.
What is the InChIKey of 4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is KMDDKYOTYDALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S2/c1-24-12-6-7-13(14(9-12)25-2)22-16(20)15(27-18(22)26)17(23)21-11-5-3-4-10(19)8-11/h3-9H,20H2,1-2H3,(H,21,23).
What are the key properties of 4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46287575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).