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

C21H17ClN4OS3 — CID 18537293

IUPAC4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccc(Cl)cc4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H17ClN4OS3/c1-28-20-16(10-18(30-20)19(23)24)17-11-29-21(26-17)25-13-4-8-15(9-5-13)27-14-6-2-12(22)3-7-14/h2-11H,1H3,(H3,23,24)(H,25,26)
InChIKeyYVGNPRHFBJDOHH-UHFFFAOYSA-N
MW473.05 g/mol
LogP7.07
Rot. Bonds7

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

4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537293) has the molecular formula C21H17ClN4OS3 and a molecular weight of 473.05 g/mol. Its IUPAC name is 4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537293
Molecular FormulaC21H17ClN4OS3
Molecular Weight473.05 g/mol
Exact Mass472.03
IUPAC Name4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccc(Cl)cc4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H17ClN4OS3/c1-28-20-16(10-18(30-20)19(23)24)17-11-29-21(26-17)25-13-4-8-15(9-5-13)27-14-6-2-12(22)3-7-14/h2-11H,1H3,(H3,23,24)(H,25,26)
InChIKeyYVGNPRHFBJDOHH-UHFFFAOYSA-N
XLogP7.07
TPSA84.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.05
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537293) is 4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Oc4ccc(Cl)cc4)cc3)n2)c(SC)s1.
What is the InChIKey of 4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is YVGNPRHFBJDOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS3/c1-28-20-16(10-18(30-20)19(23)24)17-11-29-21(26-17)25-13-4-8-15(9-5-13)27-14-6-2-12(22)3-7-14/h2-11H,1H3,(H3,23,24)(H,25,26).
What are the key properties of 4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 473.05 g/mol, XLogP of 7.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-chlorophenoxy)anilino]-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).