N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide

C18H14N4O2S — CID 135881056

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)n1
InChIInChI=1S/C18H14N4O2S/c1-22-9-8-14(21-22)17(24)19-11-6-7-12(15(23)10-11)18-20-13-4-2-3-5-16(13)25-18/h2-10,23H,1H3,(H,19,24)
InChIKeyHZKPPEVBFHFKGC-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.65
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 135881056) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide
PubChem CID135881056
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)n1
InChIInChI=1S/C18H14N4O2S/c1-22-9-8-14(21-22)17(24)19-11-6-7-12(15(23)10-11)18-20-13-4-2-3-5-16(13)25-18/h2-10,23H,1H3,(H,19,24)
InChIKeyHZKPPEVBFHFKGC-UHFFFAOYSA-N
XLogP3.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide (CID 135881056) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)n1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is HZKPPEVBFHFKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-22-9-8-14(21-22)17(24)19-11-6-7-12(15(23)10-11)18-20-13-4-2-3-5-16(13)25-18/h2-10,23H,1H3,(H,19,24).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 350.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 135881056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).