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

C14H11ClN4S3 — CID 18537117

IUPAC4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccnc(Cl)c3)cs2)c(SC)s1
InChIInChI=1S/C14H11ClN4S3/c1-20-14-8(5-10(22-14)12(16)17)13-19-9(6-21-13)7-2-3-18-11(15)4-7/h2-6H,1H3,(H3,16,17)
InChIKeyQGSDCVGMOUWGJT-UHFFFAOYSA-N
MW366.92 g/mol
LogP4.59
Rot. Bonds4

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

4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537117) has the molecular formula C14H11ClN4S3 and a molecular weight of 366.92 g/mol. Its IUPAC name is 4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537117
Molecular FormulaC14H11ClN4S3
Molecular Weight366.92 g/mol
Exact Mass365.98
IUPAC Name4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccnc(Cl)c3)cs2)c(SC)s1
InChIInChI=1S/C14H11ClN4S3/c1-20-14-8(5-10(22-14)12(16)17)13-19-9(6-21-13)7-2-3-18-11(15)4-7/h2-6H,1H3,(H3,16,17)
InChIKeyQGSDCVGMOUWGJT-UHFFFAOYSA-N
XLogP4.59
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.92
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537117) is 4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccnc(Cl)c3)cs2)c(SC)s1.
What is the InChIKey of 4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is QGSDCVGMOUWGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S3/c1-20-14-8(5-10(22-14)12(16)17)13-19-9(6-21-13)7-2-3-18-11(15)4-7/h2-6H,1H3,(H3,16,17).
What are the key properties of 4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 366.92 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).