4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid

C18H15N5O3S — CID 90015276

IUPAC4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESO=C(O)C1CCc2[nH]c3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c3c2C1
InChIInChI=1S/C18H15N5O3S/c24-17(25)8-1-3-11-10(5-8)14-15(19-7-20-16(14)22-11)21-9-2-4-12-13(6-9)27-18(26)23-12/h2,4,6-8H,1,3,5H2,(H,23,26)(H,24,25)(H2,19,20,21,22)
InChIKeyUISXJEYPSSOHAS-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.79
Rot. Bonds3

About 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid

4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (PubChem CID 90015276) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
PubChem CID90015276
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
SMILESO=C(O)C1CCc2[nH]c3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c3c2C1
InChIInChI=1S/C18H15N5O3S/c24-17(25)8-1-3-11-10(5-8)14-15(19-7-20-16(14)22-11)21-9-2-4-12-13(6-9)27-18(26)23-12/h2,4,6-8H,1,3,5H2,(H,23,26)(H,24,25)(H2,19,20,21,22)
InChIKeyUISXJEYPSSOHAS-UHFFFAOYSA-N
XLogP2.79
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The IUPAC name of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid (CID 90015276) is 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The canonical SMILES for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is O=C(O)C1CCc2[nH]c3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c3c2C1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
The InChIKey is UISXJEYPSSOHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c24-17(25)8-1-3-11-10(5-8)14-15(19-7-20-16(14)22-11)21-9-2-4-12-13(6-9)27-18(26)23-12/h2,4,6-8H,1,3,5H2,(H,23,26)(H,24,25)(H2,19,20,21,22).
What are the key properties of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid?
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid has a molecular weight of 381.42 g/mol, XLogP of 2.79, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid is sourced from PubChem (CID 90015276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).