4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C18H14N4O3S2 — CID 90014843

IUPAC4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C18H14N4O3S2/c23-17(24)8-1-3-10-12(5-8)26-16-14(10)15(19-7-20-16)21-9-2-4-11-13(6-9)27-18(25)22-11/h2,4,6-8H,1,3,5H2,(H,22,25)(H,23,24)(H,19,20,21)
InChIKeyFEWZOLDPVBMCSH-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.53
Rot. Bonds3

About 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 90014843) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID90014843
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC Name4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C18H14N4O3S2/c23-17(24)8-1-3-10-12(5-8)26-16-14(10)15(19-7-20-16)21-9-2-4-11-13(6-9)27-18(25)22-11/h2,4,6-8H,1,3,5H2,(H,22,25)(H,23,24)(H,19,20,21)
InChIKeyFEWZOLDPVBMCSH-UHFFFAOYSA-N
XLogP3.53
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 90014843) is 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is O=C(O)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is FEWZOLDPVBMCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c23-17(24)8-1-3-10-12(5-8)26-16-14(10)15(19-7-20-16)21-9-2-4-11-13(6-9)27-18(25)22-11/h2,4,6-8H,1,3,5H2,(H,22,25)(H,23,24)(H,19,20,21).
What are the key properties of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 398.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 90014843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).