N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide

C13H10N4OS2 — CID 2228419

IUPACN-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2nc3ccccc3s2)cn1
InChIInChI=1S/C13H10N4OS2/c1-19-12-14-6-8(7-15-12)11(18)17-13-16-9-4-2-3-5-10(9)20-13/h2-7H,1H3,(H,16,17,18)
InChIKeyALBWRFSSOIRSSZ-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.06
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide

N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 2228419) has the molecular formula C13H10N4OS2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID2228419
Molecular FormulaC13H10N4OS2
Molecular Weight302.38 g/mol
Exact Mass302.03
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2nc3ccccc3s2)cn1
InChIInChI=1S/C13H10N4OS2/c1-19-12-14-6-8(7-15-12)11(18)17-13-16-9-4-2-3-5-10(9)20-13/h2-7H,1H3,(H,16,17,18)
InChIKeyALBWRFSSOIRSSZ-UHFFFAOYSA-N
XLogP3.06
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide (CID 2228419) is N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2nc3ccccc3s2)cn1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is ALBWRFSSOIRSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS2/c1-19-12-14-6-8(7-15-12)11(18)17-13-16-9-4-2-3-5-10(9)20-13/h2-7H,1H3,(H,16,17,18).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 2228419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).