9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole

C15H19N3O2S — CID 13338577

IUPAC9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
SMILESCc1cc([N+](=O)[O-])c(C(C)(C)C)c2c1N1CCCN=C1S2
InChIInChI=1S/C15H19N3O2S/c1-9-8-10(18(19)20)11(15(2,3)4)13-12(9)17-7-5-6-16-14(17)21-13/h8H,5-7H2,1-4H3
InChIKeyMSVUDDUBXAHWJO-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.87
Rot. Bonds1

About 9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole

9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole (PubChem CID 13338577) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
PubChem CID13338577
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole
SMILESCc1cc([N+](=O)[O-])c(C(C)(C)C)c2c1N1CCCN=C1S2
InChIInChI=1S/C15H19N3O2S/c1-9-8-10(18(19)20)11(15(2,3)4)13-12(9)17-7-5-6-16-14(17)21-13/h8H,5-7H2,1-4H3
InChIKeyMSVUDDUBXAHWJO-UHFFFAOYSA-N
XLogP3.87
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid
CID 175357757
1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 164903667
4-tert-butyl-2-nitrophenolate
CID 101202828
1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
CID 168513229
1-(4-bromo-2-methyl-6-nitrophenyl)piperidine
CID 151284245
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine
CID 123904253
3,6,11,14-tetramethyl-5,13-dinitro-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 25228199
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 97003316
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
The IUPAC name of 9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole (CID 13338577) is 9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
The canonical SMILES for 9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole is Cc1cc([N+](=O)[O-])c(C(C)(C)C)c2c1N1CCCN=C1S2.
What is the InChIKey of 9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
The InChIKey is MSVUDDUBXAHWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9-8-10(18(19)20)11(15(2,3)4)13-12(9)17-7-5-6-16-14(17)21-13/h8H,5-7H2,1-4H3.
What are the key properties of 9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole?
9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole has a molecular weight of 305.40 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-6-methyl-8-nitro-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 13338577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).