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

C18H19N7O2S — CID 21419523

IUPAC4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCC(C)c1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1C(C)C
InChIInChI=1S/C18H19N7O2S/c1-8(2)10-5-13-14(6-11(10)9(3)4)28-18-19-7-12(16(27)25(13)18)15(26)20-17-21-23-24-22-17/h5-9H,1-4H3,(H2,20,21,22,23,24,26)
InChIKeyYVJJZTZDJKLZBX-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.92
Rot. Bonds4

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

4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419523) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419523
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCC(C)c1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1C(C)C
InChIInChI=1S/C18H19N7O2S/c1-8(2)10-5-13-14(6-11(10)9(3)4)28-18-19-7-12(16(27)25(13)18)15(26)20-17-21-23-24-22-17/h5-9H,1-4H3,(H2,20,21,22,23,24,26)
InChIKeyYVJJZTZDJKLZBX-UHFFFAOYSA-N
XLogP2.92
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419523) is 4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CC(C)c1cc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2cc1C(C)C.
What is the InChIKey of 4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is YVJJZTZDJKLZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-8(2)10-5-13-14(6-11(10)9(3)4)28-18-19-7-12(16(27)25(13)18)15(26)20-17-21-23-24-22-17/h5-9H,1-4H3,(H2,20,21,22,23,24,26).
What are the key properties of 4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7,8-di(propan-2-yl)-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).