4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide

C17H18N4O2S3 — CID 18537461

IUPAC4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3cc(OC)ccc3OC)n2)c(SC)s1
InChIInChI=1S/C17H18N4O2S3/c1-22-9-4-5-13(23-2)11(6-9)20-17-21-12(8-25-17)10-7-14(15(18)19)26-16(10)24-3/h4-8H,1-3H3,(H3,18,19)(H,20,21)
InChIKeyXWCRFOTXRYVUDS-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.64
Rot. Bonds7

About 4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537461) has the molecular formula C17H18N4O2S3 and a molecular weight of 406.56 g/mol. Its IUPAC name is 4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537461
Molecular FormulaC17H18N4O2S3
Molecular Weight406.56 g/mol
Exact Mass406.06
IUPAC Name4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3cc(OC)ccc3OC)n2)c(SC)s1
InChIInChI=1S/C17H18N4O2S3/c1-22-9-4-5-13(23-2)11(6-9)20-17-21-12(8-25-17)10-7-14(15(18)19)26-16(10)24-3/h4-8H,1-3H3,(H3,18,19)(H,20,21)
InChIKeyXWCRFOTXRYVUDS-UHFFFAOYSA-N
XLogP4.64
TPSA93.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-Methoxyphenyl)-[4-(2-thienyl)thiazol-2-yl]amine
CID 785027
N-(2-((2,5-Dimethoxyphenyl)amino)-4'-methyl-[4,5'-bithiazol]-2'-yl)propionamide
CID 1144688
N-(2,5-dimethoxyphenyl)-4-thien-2-yl-1,3-thiazol-2-amine
CID 2902532
4-[2-(4-Methoxy-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9799840
4-[2-(4-Benzyloxy-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9890102
4-[2-(3-Methoxy-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9951603
5-Methylsulfanyl-4-[2-(4-phenoxy-phenylamino)-thiazol-4-yl]-thiophene-2-carboxamidine
CID 10480047
N-[5-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
CID 11958451
5-Methylsulfanyl-4-[2-(3,4,5-trimethoxy-phenylamino)-thiazol-4-yl]-thiophene-2-carboxamidine
CID 18536856
5-Methyl-4-[2-(4-phenoxy-phenylamino)-thiazol-4-yl]-thiophene-2-carboxamidine
CID 18537116
4-[2-(Benzo[1,3]dioxol-5-ylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 44383520
4-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-amine
CID 2056391

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537461) is 4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3cc(OC)ccc3OC)n2)c(SC)s1.
What is the InChIKey of 4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is XWCRFOTXRYVUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S3/c1-22-9-4-5-13(23-2)11(6-9)20-17-21-12(8-25-17)10-7-14(15(18)19)26-16(10)24-3/h4-8H,1-3H3,(H3,18,19)(H,20,21).
What are the key properties of 4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 406.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).