N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C22H16N4O2S2 — CID 112770529

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1cn2c(=O)c(C(=O)Nc3ccc(Cc4nc5ccccc5s4)cc3)cnc2s1
InChIInChI=1S/C22H16N4O2S2/c1-13-12-26-21(28)16(11-23-22(26)29-13)20(27)24-15-8-6-14(7-9-15)10-19-25-17-4-2-3-5-18(17)30-19/h2-9,11-12H,10H2,1H3,(H,24,27)
InChIKeyZJUGHFLUHCINOB-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.52
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 112770529) has the molecular formula C22H16N4O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID112770529
Molecular FormulaC22H16N4O2S2
Molecular Weight432.53 g/mol
Exact Mass432.07
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCc1cn2c(=O)c(C(=O)Nc3ccc(Cc4nc5ccccc5s4)cc3)cnc2s1
InChIInChI=1S/C22H16N4O2S2/c1-13-12-26-21(28)16(11-23-22(26)29-13)20(27)24-15-8-6-14(7-9-15)10-19-25-17-4-2-3-5-18(17)30-19/h2-9,11-12H,10H2,1H3,(H,24,27)
InChIKeyZJUGHFLUHCINOB-UHFFFAOYSA-N
XLogP4.52
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 112770529) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is Cc1cn2c(=O)c(C(=O)Nc3ccc(Cc4nc5ccccc5s4)cc3)cnc2s1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is ZJUGHFLUHCINOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S2/c1-13-12-26-21(28)16(11-23-22(26)29-13)20(27)24-15-8-6-14(7-9-15)10-19-25-17-4-2-3-5-18(17)30-19/h2-9,11-12H,10H2,1H3,(H,24,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 112770529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).