N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C19H12N4O3S2 — CID 46455964

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1cnc2sccn2c1=O
InChIInChI=1S/C19H12N4O3S2/c24-16(12-10-21-19-23(18(12)25)7-8-27-19)20-9-11-5-6-14(26-11)17-22-13-3-1-2-4-15(13)28-17/h1-8,10H,9H2,(H,20,24)
InChIKeyVVFQGWFZIRTAQT-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.56
Rot. Bonds4

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

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 46455964) has the molecular formula C19H12N4O3S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID46455964
Molecular FormulaC19H12N4O3S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1cnc2sccn2c1=O
InChIInChI=1S/C19H12N4O3S2/c24-16(12-10-21-19-23(18(12)25)7-8-27-19)20-9-11-5-6-14(26-11)17-22-13-3-1-2-4-15(13)28-17/h1-8,10H,9H2,(H,20,24)
InChIKeyVVFQGWFZIRTAQT-UHFFFAOYSA-N
XLogP3.56
TPSA89.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 46455964) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is O=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1cnc2sccn2c1=O.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is VVFQGWFZIRTAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3S2/c24-16(12-10-21-19-23(18(12)25)7-8-27-19)20-9-11-5-6-14(26-11)17-22-13-3-1-2-4-15(13)28-17/h1-8,10H,9H2,(H,20,24).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 46455964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).