2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid

C20H17N5O2S2 — CID 166028221

IUPAC2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNN(c1ccc2c(c1)CCCN2c1nc(C(=O)O)cs1)c1nc2ccccc2s1
InChIInChI=1S/C20H17N5O2S2/c21-25(20-22-14-5-1-2-6-17(14)29-20)13-7-8-16-12(10-13)4-3-9-24(16)19-23-15(11-28-19)18(26)27/h1-2,5-8,10-11H,3-4,9,21H2,(H,26,27)
InChIKeyONEGOXGAVXUWCC-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.55
Rot. Bonds4

About 2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166028221) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID166028221
Molecular FormulaC20H17N5O2S2
Molecular Weight423.52 g/mol
Exact Mass423.08
IUPAC Name2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNN(c1ccc2c(c1)CCCN2c1nc(C(=O)O)cs1)c1nc2ccccc2s1
InChIInChI=1S/C20H17N5O2S2/c21-25(20-22-14-5-1-2-6-17(14)29-20)13-7-8-16-12(10-13)4-3-9-24(16)19-23-15(11-28-19)18(26)27/h1-2,5-8,10-11H,3-4,9,21H2,(H,26,27)
InChIKeyONEGOXGAVXUWCC-UHFFFAOYSA-N
XLogP4.55
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 166028221) is 2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid is NN(c1ccc2c(c1)CCCN2c1nc(C(=O)O)cs1)c1nc2ccccc2s1.
What is the InChIKey of 2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ONEGOXGAVXUWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c21-25(20-22-14-5-1-2-6-17(14)29-20)13-7-8-16-12(10-13)4-3-9-24(16)19-23-15(11-28-19)18(26)27/h1-2,5-8,10-11H,3-4,9,21H2,(H,26,27).
What are the key properties of 2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 423.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[amino(1,3-benzothiazol-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166028221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).