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

C12H6N8O4S — CID 21419542

IUPAC7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3ccc([N+](=O)[O-])cc3n2c1=O
InChIInChI=1S/C12H6N8O4S/c21-9(14-11-15-17-18-16-11)6-4-13-12-19(10(6)22)7-3-5(20(23)24)1-2-8(7)25-12/h1-4H,(H2,14,15,16,17,18,21)
InChIKeyPCCPSPQBVCADGO-UHFFFAOYSA-N
MW358.30 g/mol
LogP0.58
Rot. Bonds3

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

7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419542) has the molecular formula C12H6N8O4S and a molecular weight of 358.30 g/mol. Its IUPAC name is 7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419542
Molecular FormulaC12H6N8O4S
Molecular Weight358.30 g/mol
Exact Mass358.02
IUPAC Name7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3ccc([N+](=O)[O-])cc3n2c1=O
InChIInChI=1S/C12H6N8O4S/c21-9(14-11-15-17-18-16-11)6-4-13-12-19(10(6)22)7-3-5(20(23)24)1-2-8(7)25-12/h1-4H,(H2,14,15,16,17,18,21)
InChIKeyPCCPSPQBVCADGO-UHFFFAOYSA-N
XLogP0.58
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 50.58
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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Related Compounds

N-(5-Tetrazolyl)-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 12857961
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-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
N-(5-tetrazolyl)-7-amino-8-methyl-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419491
N-(5-tetrazolyl)-7-nitro-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419499
7-methylsulfanyl-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 21419500
N-(5-tetrazolyl)-7-nitro-8-n-propyl-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419503
N-(5-Tetrazolyl)-7-amino-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419526

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419542) is 7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1nn[nH]n1)c1cnc2sc3ccc([N+](=O)[O-])cc3n2c1=O.
What is the InChIKey of 7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is PCCPSPQBVCADGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N8O4S/c21-9(14-11-15-17-18-16-11)6-4-13-12-19(10(6)22)7-3-5(20(23)24)1-2-8(7)25-12/h1-4H,(H2,14,15,16,17,18,21).
What are the key properties of 7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 358.30 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).