(4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C19H19N3O3S — CID 94870419

IUPAC(4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)[C@H]3CC(=O)Nc4ccccc43)nc2C1
InChIInChI=1S/C19H19N3O3S/c1-19(2)8-13-16(14(23)9-19)26-18(21-13)22-17(25)11-7-15(24)20-12-6-4-3-5-10(11)12/h3-6,11H,7-9H2,1-2H3,(H,20,24)(H,21,22,25)/t11-/m0/s1
InChIKeyPZTQNUGKEVIHGI-NSHDSACASA-N
MW369.45 g/mol
LogP3.36
Rot. Bonds2

About (4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 94870419) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID94870419
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)[C@H]3CC(=O)Nc4ccccc43)nc2C1
InChIInChI=1S/C19H19N3O3S/c1-19(2)8-13-16(14(23)9-19)26-18(21-13)22-17(25)11-7-15(24)20-12-6-4-3-5-10(11)12/h3-6,11H,7-9H2,1-2H3,(H,20,24)(H,21,22,25)/t11-/m0/s1
InChIKeyPZTQNUGKEVIHGI-NSHDSACASA-N
XLogP3.36
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 94870419) is (4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is CC1(C)CC(=O)c2sc(NC(=O)[C@H]3CC(=O)Nc4ccccc43)nc2C1.
What is the InChIKey of (4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is PZTQNUGKEVIHGI-NSHDSACASA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-19(2)8-13-16(14(23)9-19)26-18(21-13)22-17(25)11-7-15(24)20-12-6-4-3-5-10(11)12/h3-6,11H,7-9H2,1-2H3,(H,20,24)(H,21,22,25)/t11-/m0/s1.
What are the key properties of (4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 94870419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).