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

C12H8N8O2S — CID 21419526

IUPAC7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESNc1ccc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2c1
InChIInChI=1S/C12H8N8O2S/c13-5-1-2-8-7(3-5)20-10(22)6(4-14-12(20)23-8)9(21)15-11-16-18-19-17-11/h1-4H,13H2,(H2,15,16,17,18,19,21)
InChIKeyPVQLSVANSYTHJR-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.26
Rot. Bonds2

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

7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419526) has the molecular formula C12H8N8O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is 7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419526
Molecular FormulaC12H8N8O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Name7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESNc1ccc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2c1
InChIInChI=1S/C12H8N8O2S/c13-5-1-2-8-7(3-5)20-10(22)6(4-14-12(20)23-8)9(21)15-11-16-18-19-17-11/h1-4H,13H2,(H2,15,16,17,18,19,21)
InChIKeyPVQLSVANSYTHJR-UHFFFAOYSA-N
XLogP0.26
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(5-Tetrazolyl)-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 12857961
3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 12956485
4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-2-carboxamide
CID 12857950
N-(5-tetrazolyl)-7,8-difluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419501
7-fluoro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 21419507
N-(5-tetrazolyl)-7-fluoro-8-methylthio-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419517
N-(5-tetrazolyl)-7-trifluoromethyl-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419528
N-(5-tetrazolyl)-7-amino-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419529
N-(5-tetrazolyl)-7-nitro-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419535
N-(5-tetrazolyl)-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419540
4-oxo-N-(2H-tetrazol-5-yl)-8-(trifluoromethyl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 150950340
4-oxo-7-propan-2-yl-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 21419489

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419526) is 7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is Nc1ccc2sc3ncc(C(=O)Nc4nn[nH]n4)c(=O)n3c2c1.
What is the InChIKey of 7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is PVQLSVANSYTHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N8O2S/c13-5-1-2-8-7(3-5)20-10(22)6(4-14-12(20)23-8)9(21)15-11-16-18-19-17-11/h1-4H,13H2,(H2,15,16,17,18,19,21).
What are the key properties of 7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 328.32 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).