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

C12H7ClN8O2S — CID 21419509

IUPAC7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESNc1cc2c(cc1Cl)sc1ncc(C(=O)Nc3nn[nH]n3)c(=O)n12
InChIInChI=1S/C12H7ClN8O2S/c13-5-1-8-7(2-6(5)14)21-10(23)4(3-15-12(21)24-8)9(22)16-11-17-19-20-18-11/h1-3H,14H2,(H2,16,17,18,19,20,22)
InChIKeySNRIBVBCXYAIEY-UHFFFAOYSA-N
MW362.76 g/mol
LogP0.91
Rot. Bonds2

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

7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 21419509) has the molecular formula C12H7ClN8O2S and a molecular weight of 362.76 g/mol. Its IUPAC name is 7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID21419509
Molecular FormulaC12H7ClN8O2S
Molecular Weight362.76 g/mol
Exact Mass362.01
IUPAC Name7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESNc1cc2c(cc1Cl)sc1ncc(C(=O)Nc3nn[nH]n3)c(=O)n12
InChIInChI=1S/C12H7ClN8O2S/c13-5-1-8-7(2-6(5)14)21-10(23)4(3-15-12(21)24-8)9(22)16-11-17-19-20-18-11/h1-3H,14H2,(H2,16,17,18,19,20,22)
InChIKeySNRIBVBCXYAIEY-UHFFFAOYSA-N
XLogP0.91
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.76
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 21419509) is 7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is Nc1cc2c(cc1Cl)sc1ncc(C(=O)Nc3nn[nH]n3)c(=O)n12.
What is the InChIKey of 7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is SNRIBVBCXYAIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN8O2S/c13-5-1-8-7(2-6(5)14)21-10(23)4(3-15-12(21)24-8)9(22)16-11-17-19-20-18-11/h1-3H,14H2,(H2,16,17,18,19,20,22).
What are the key properties of 7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 362.76 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-chloro-4-oxo-N-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 21419509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).