(6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C17H21N3OS — CID 7346350

IUPAC(6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCCOc1ccccc1C=NNc1nc2c(s1)C[C@H](C)CC2
InChIInChI=1S/C17H21N3OS/c1-3-21-15-7-5-4-6-13(15)11-18-20-17-19-14-9-8-12(2)10-16(14)22-17/h4-7,11-12H,3,8-10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyLCLUMQZWDOERIH-GFCCVEGCSA-N
MW315.44 g/mol
LogP4.11
Rot. Bonds5

About (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

(6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 7346350) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name(6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID7346350
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCCOc1ccccc1C=NNc1nc2c(s1)C[C@H](C)CC2
InChIInChI=1S/C17H21N3OS/c1-3-21-15-7-5-4-6-13(15)11-18-20-17-19-14-9-8-12(2)10-16(14)22-17/h4-7,11-12H,3,8-10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyLCLUMQZWDOERIH-GFCCVEGCSA-N
XLogP4.11
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-[(2-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 2790836
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 112538684
3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7951684
4-ethoxy-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201632
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
4-chloro-N-[(Z)-(2-ethoxyphenyl)methylideneamino]aniline
CID 7992354
6-methyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 130557486
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanesulfonamide
CID 22201662
3-chloro-N-[(2-ethoxyphenyl)methylideneamino]aniline
CID 78597618
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 126225136
3-butoxy-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 17011098

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 7346350) is (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is CCOc1ccccc1C=NNc1nc2c(s1)C[C@H](C)CC2.
What is the InChIKey of (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is LCLUMQZWDOERIH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-21-15-7-5-4-6-13(15)11-18-20-17-19-14-9-8-12(2)10-16(14)22-17/h4-7,11-12H,3,8-10H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
(6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 315.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(2-ethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 7346350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).