N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C17H10ClN3O3S — CID 135486418

IUPACN-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1c(O)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C17H10ClN3O3S/c18-9-5-7-10(8-6-9)19-14(22)13-15(23)20-17-21(16(13)24)11-3-1-2-4-12(11)25-17/h1-8,23H,(H,19,22)
InChIKeyXJFQWWINQLWTFD-UHFFFAOYSA-N
MW371.81 g/mol
LogP3.52
Rot. Bonds2

About N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 135486418) has the molecular formula C17H10ClN3O3S and a molecular weight of 371.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID135486418
Molecular FormulaC17H10ClN3O3S
Molecular Weight371.81 g/mol
Exact Mass371.01
IUPAC NameN-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1c(O)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C17H10ClN3O3S/c18-9-5-7-10(8-6-9)19-14(22)13-15(23)20-17-21(16(13)24)11-3-1-2-4-12(11)25-17/h1-8,23H,(H,19,22)
InChIKeyXJFQWWINQLWTFD-UHFFFAOYSA-N
XLogP3.52
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzyl-8-chloro-2-hydroxypyrimido[2,1-b][1,3]benzothiazol-4-one
CID 137349217
8-Chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577086
8-Chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577087
8-Chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577157
8-Chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577158
8-Chloro-4-oxo-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76312802
8-Chloro-4-oxo-2-piperidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76316322
8-Chloro-4-phenyl-2h-pyrimido[2,1-b]benzothiazol-2-one
CID 50922713
3-[(4-Chlorophenyl)diazenyl]-2-methylpyrimido[2,1-b][1,3]benzothiazol-4-one
CID 397288
N-(4-fluorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 139603132
2-(3-Chloro-4-fluoroanilino)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
CID 66559685
2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 135493579

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 135486418) is N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1ccc(Cl)cc1)c1c(O)nc2sc3ccccc3n2c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is XJFQWWINQLWTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O3S/c18-9-5-7-10(8-6-9)19-14(22)13-15(23)20-17-21(16(13)24)11-3-1-2-4-12(11)25-17/h1-8,23H,(H,19,22).
What are the key properties of N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 371.81 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-hydroxy-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 135486418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).