2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid

C18H12N4O2S — CID 807542

IUPAC2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)nc(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C18H12N4O2S/c23-16(24)14-10-13(11-6-2-1-3-7-11)19-17(20-14)22-18-21-12-8-4-5-9-15(12)25-18/h1-10H,(H,23,24)(H,19,20,21,22)
InChIKeyCSCCBPNUEAMTRJ-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.20
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid

2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid (PubChem CID 807542) has the molecular formula C18H12N4O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid
PubChem CID807542
Molecular FormulaC18H12N4O2S
Molecular Weight348.39 g/mol
Exact Mass348.07
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)nc(Nc2nc3ccccc3s2)n1
InChIInChI=1S/C18H12N4O2S/c23-16(24)14-10-13(11-6-2-1-3-7-11)19-17(20-14)22-18-21-12-8-4-5-9-15(12)25-18/h1-10H,(H,23,24)(H,19,20,21,22)
InChIKeyCSCCBPNUEAMTRJ-UHFFFAOYSA-N
XLogP4.20
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid (CID 807542) is 2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2ccccc2)nc(Nc2nc3ccccc3s2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid?
The InChIKey is CSCCBPNUEAMTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S/c23-16(24)14-10-13(11-6-2-1-3-7-11)19-17(20-14)22-18-21-12-8-4-5-9-15(12)25-18/h1-10H,(H,23,24)(H,19,20,21,22).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid?
2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid has a molecular weight of 348.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-6-phenylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 807542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).