7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C15H12N8O4S — CID 21419503

IUPAC7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCCCc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N8O4S/c1-2-3-7-4-11-10(5-9(7)23(26)27)22-13(25)8(6-16-15(22)28-11)12(24)17-14-18-20-21-19-14/h4-6H,2-3H2,1H3,(H2,17,18,19,20,21,24)
InChIKeyPIJULMNOMSYUHD-UHFFFAOYSA-N
MW400.38 g/mol
LogP1.54
Rot. Bonds5

About 7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419503) has the molecular formula C15H12N8O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is 7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419503
Molecular FormulaC15H12N8O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCCCc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N8O4S/c1-2-3-7-4-11-10(5-9(7)23(26)27)22-13(25)8(6-16-15(22)28-11)12(24)17-14-18-20-21-19-14/h4-6H,2-3H2,1H3,(H2,17,18,19,20,21,24)
InChIKeyPIJULMNOMSYUHD-UHFFFAOYSA-N
XLogP1.54
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419503) is 7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CCCc1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1[N+](=O)[O-].
What is the InChIKey of 7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is PIJULMNOMSYUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N8O4S/c1-2-3-7-4-11-10(5-9(7)23(26)27)22-13(25)8(6-16-15(22)28-11)12(24)17-14-18-20-21-19-14/h4-6H,2-3H2,1H3,(H2,17,18,19,20,21,24).
What are the key properties of 7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 400.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-oxo-8-propyl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).