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

C12H5ClN8O4S — CID 21419499

IUPAC8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)c([N+](=O)[O-])cc3n2c1=O
InChIInChI=1S/C12H5ClN8O4S/c13-5-1-8-7(2-6(5)21(24)25)20-10(23)4(3-14-12(20)26-8)9(22)15-11-16-18-19-17-11/h1-3H,(H2,15,16,17,18,19,22)
InChIKeyGDAPRAIJUDVBIO-UHFFFAOYSA-N
MW392.74 g/mol
LogP1.24
Rot. Bonds3

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

8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419499) has the molecular formula C12H5ClN8O4S and a molecular weight of 392.74 g/mol. Its IUPAC name is 8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419499
Molecular FormulaC12H5ClN8O4S
Molecular Weight392.74 g/mol
Exact Mass391.98
IUPAC Name8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)c([N+](=O)[O-])cc3n2c1=O
InChIInChI=1S/C12H5ClN8O4S/c13-5-1-8-7(2-6(5)21(24)25)20-10(23)4(3-14-12(20)26-8)9(22)15-11-16-18-19-17-11/h1-3H,(H2,15,16,17,18,19,22)
InChIKeyGDAPRAIJUDVBIO-UHFFFAOYSA-N
XLogP1.24
TPSA161.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.74
LogP ≤ 51.24
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)-7-fluoro-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419521
N-(5-tetrazolyl)-7-nitro-8-fluoro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419535
N-(5-tetrazolyl)-7,8-dichloro-4-oxo-4H-pyrimido[2,1-b]-benzothiazole-3-carboxamide
CID 21419493
N-(5-tetrazolyl)-7-amino-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419509
N-(5-tetrazolyl)-8-chloro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419536
N-(5-tetrazolyl)-7-nitro-8-methylthio-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamide
CID 21419537
N-(5-Tetrazolyl)-7-nitro-4-oxo-4H-pyrimido[2,1-b]benzothiazole-3-carboxamid
CID 21419542

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419499) is 8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1nn[nH]n1)c1cnc2sc3cc(Cl)c([N+](=O)[O-])cc3n2c1=O.
What is the InChIKey of 8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is GDAPRAIJUDVBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClN8O4S/c13-5-1-8-7(2-6(5)21(24)25)20-10(23)4(3-14-12(20)26-8)9(22)15-11-16-18-19-17-11/h1-3H,(H2,15,16,17,18,19,22).
What are the key properties of 8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 392.74 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-nitro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).