6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole

C19H16ClN3OS — CID 155527206

IUPAC6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(c1nc2ccc(Cl)cc2s1)C3
InChIInChI=1S/C19H16ClN3OS/c1-24-12-3-5-15-14(9-12)13-6-7-23(10-17(13)21-15)19-22-16-4-2-11(20)8-18(16)25-19/h2-5,8-9,21H,6-7,10H2,1H3
InChIKeyFXNNDZZJCURNQL-UHFFFAOYSA-N
MW369.88 g/mol
LogP5.00
Rot. Bonds2

About 6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole

6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole (PubChem CID 155527206) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole
PubChem CID155527206
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(c1nc2ccc(Cl)cc2s1)C3
InChIInChI=1S/C19H16ClN3OS/c1-24-12-3-5-15-14(9-12)13-6-7-23(10-17(13)21-15)19-22-16-4-2-11(20)8-18(16)25-19/h2-5,8-9,21H,6-7,10H2,1H3
InChIKeyFXNNDZZJCURNQL-UHFFFAOYSA-N
XLogP5.00
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.88
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole (CID 155527206) is 6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole is COc1ccc2[nH]c3c(c2c1)CCN(c1nc2ccc(Cl)cc2s1)C3.
What is the InChIKey of 6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole?
The InChIKey is FXNNDZZJCURNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-24-12-3-5-15-14(9-12)13-6-7-23(10-17(13)21-15)19-22-16-4-2-11(20)8-18(16)25-19/h2-5,8-9,21H,6-7,10H2,1H3.
What are the key properties of 6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole?
6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole has a molecular weight of 369.88 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 155527206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).