4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid

C14H13N3O4S — CID 5010415

IUPAC4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC(=O)N3CCN=C3S2)cc1
InChIInChI=1S/C14H13N3O4S/c18-11-7-10(22-14-15-5-6-17(11)14)12(19)16-9-3-1-8(2-4-9)13(20)21/h1-4,10H,5-7H2,(H,16,19)(H,20,21)
InChIKeyIOSDIOXCPMDJNC-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.03
Rot. Bonds3

About 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid

4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid (PubChem CID 5010415) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid
PubChem CID5010415
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC(=O)N3CCN=C3S2)cc1
InChIInChI=1S/C14H13N3O4S/c18-11-7-10(22-14-15-5-6-17(11)14)12(19)16-9-3-1-8(2-4-9)13(20)21/h1-4,10H,5-7H2,(H,16,19)(H,20,21)
InChIKeyIOSDIOXCPMDJNC-UHFFFAOYSA-N
XLogP1.03
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-4-oxo-3,6,7,8-tetrahydro-2H-pyrimido[2,1-b][1,3]thiazine-2-carboxamide
CID 2950631
4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1114306
4-[[(6R)-2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1234737
4-[[2-(4-bromophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4117528
4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140631
4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 40844734
4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 2983118
4-[[(6R)-2-(2,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1041612
4-[[(6R)-3-ethyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41067012
4-[[(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41244452
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 92847614

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid (CID 5010415) is 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CC(=O)N3CCN=C3S2)cc1.
What is the InChIKey of 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid?
The InChIKey is IOSDIOXCPMDJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c18-11-7-10(22-14-15-5-6-17(11)14)12(19)16-9-3-1-8(2-4-9)13(20)21/h1-4,10H,5-7H2,(H,16,19)(H,20,21).
What are the key properties of 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid?
4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid has a molecular weight of 319.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-2,3,6,7-tetrahydroimidazo[2,1-b][1,3]thiazine-7-carbonyl)amino]benzoic acid is sourced from PubChem (CID 5010415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).