4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

C21H18N4O2S2 — CID 151266052

IUPAC4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3ccc4scnc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C21H18N4O2S2/c1-28-19-9-14(3-4-15(19)21(26)27)16-10-20(24-11-23-16)22-7-6-13-2-5-18-17(8-13)25-12-29-18/h2-5,8-12H,6-7H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyNVJFPCBFIDWJBW-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.83
Rot. Bonds7

About 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 151266052) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID151266052
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Name4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3ccc4scnc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C21H18N4O2S2/c1-28-19-9-14(3-4-15(19)21(26)27)16-10-20(24-11-23-16)22-7-6-13-2-5-18-17(8-13)25-12-29-18/h2-5,8-12H,6-7H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyNVJFPCBFIDWJBW-UHFFFAOYSA-N
XLogP4.83
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 151266052) is 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is CSc1cc(-c2cc(NCCc3ccc4scnc4c3)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is NVJFPCBFIDWJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-28-19-9-14(3-4-15(19)21(26)27)16-10-20(24-11-23-16)22-7-6-13-2-5-18-17(8-13)25-12-29-18/h2-5,8-12H,6-7H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 422.54 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(1,3-benzothiazol-5-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 151266052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).