N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C12H13N5O2S3 — CID 90573582

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCCSc1nnc(NC(=O)C2CSc3nccc(=O)n3C2)s1
InChIInChI=1S/C12H13N5O2S3/c1-2-20-12-16-15-10(22-12)14-9(19)7-5-17-8(18)3-4-13-11(17)21-6-7/h3-4,7H,2,5-6H2,1H3,(H,14,15,19)
InChIKeyFVNRWLFXCXIVTA-UHFFFAOYSA-N
MW355.47 g/mol
LogP1.57
Rot. Bonds4

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 90573582) has the molecular formula C12H13N5O2S3 and a molecular weight of 355.47 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID90573582
Molecular FormulaC12H13N5O2S3
Molecular Weight355.47 g/mol
Exact Mass355.02
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCCSc1nnc(NC(=O)C2CSc3nccc(=O)n3C2)s1
InChIInChI=1S/C12H13N5O2S3/c1-2-20-12-16-15-10(22-12)14-9(19)7-5-17-8(18)3-4-13-11(17)21-6-7/h3-4,7H,2,5-6H2,1H3,(H,14,15,19)
InChIKeyFVNRWLFXCXIVTA-UHFFFAOYSA-N
XLogP1.57
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16867848
6-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90573648
N-[3-(diethylamino)propyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90573419
6-oxo-N-(2-oxothiolan-3-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90573621
N-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90573539
6-oxo-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90573672
N-[(2-fluorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90573649
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propylcyclohexane-1-carboxamide
CID 4289230
trans-(1S,2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 2111712
1-(2,2-dimethylpropanoyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 18154817
N-[2-(cyclohexen-1-yl)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802412
(1S,6S)-6-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 716158

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 90573582) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CCSc1nnc(NC(=O)C2CSc3nccc(=O)n3C2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is FVNRWLFXCXIVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S3/c1-2-20-12-16-15-10(22-12)14-9(19)7-5-17-8(18)3-4-13-11(17)21-6-7/h3-4,7H,2,5-6H2,1H3,(H,14,15,19).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 355.47 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 90573582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).