(2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole

C12H15NS — CID 170153515

IUPAC(2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole
SMILESC=CC(=C)[C@H]1SC2=C(CCC=C2)N1C
InChIInChI=1S/C12H15NS/c1-4-9(2)12-13(3)10-7-5-6-8-11(10)14-12/h4,6,8,12H,1-2,5,7H2,3H3/t12-/m1/s1
InChIKeyTZNPJVCZKFJOLK-GFCCVEGCSA-N
MW205.33 g/mol
LogP3.29
Rot. Bonds2

About (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole

(2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole (PubChem CID 170153515) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole.

Molecular Properties

Compound Name(2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole
PubChem CID170153515
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name(2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole
SMILESC=CC(=C)[C@H]1SC2=C(CCC=C2)N1C
InChIInChI=1S/C12H15NS/c1-4-9(2)12-13(3)10-7-5-6-8-11(10)14-12/h4,6,8,12H,1-2,5,7H2,3H3/t12-/m1/s1
InChIKeyTZNPJVCZKFJOLK-GFCCVEGCSA-N
XLogP3.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

3-propan-2-yl-4,5-dihydro-2H-1,3-benzothiazole
CID 60067176
5,6,7-trimethyl-2H-thieno[2,3-c]pyridine
CID 140370633
ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole
CID 142319169
3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole;ethane
CID 143625191
1,5,5-trimethyl-2-methylidene-3H-thiopyrano[3,4-b]pyrrole
CID 144233612
3,4-dimethyl-2-[(3E,5Z)-8-methylnona-3,5,7-trien-4-yl]-2H-1,3-thiazole
CID 146351729
6-butyl-5H-thiopyrano[2,3-c]pyrrole
CID 151071208
6-tert-butyl-2-ethyl-4,5-dihydro-2H-thieno[2,3-c]pyridine
CID 153324730
4,6-dimethyl-5-[(Z)-pent-1-enyl]-3,7-dihydro-2H-1,4-thiazepine
CID 169932497
4,6-dimethylidene-5-propan-2-yl-3,3a-dihydro-2H-thieno[3,2-c]pyridine
CID 170144895
3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole
CID 142319170
3,4-dimethyl-2-[(3E,5Z)-octa-3,5-dien-3-yl]-2H-1,3-thiazole
CID 143625192

Frequently Asked Questions

What is the IUPAC name of (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole?
The IUPAC name of (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole (CID 170153515) is (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole.
What is the SMILES notation for (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole?
The canonical SMILES for (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole is C=CC(=C)[C@H]1SC2=C(CCC=C2)N1C.
What is the InChIKey of (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole?
The InChIKey is TZNPJVCZKFJOLK-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NS/c1-4-9(2)12-13(3)10-7-5-6-8-11(10)14-12/h4,6,8,12H,1-2,5,7H2,3H3/t12-/m1/s1.
What are the key properties of (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole?
(2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole has a molecular weight of 205.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-buta-1,3-dien-2-yl-3-methyl-4,5-dihydro-2H-1,3-benzothiazole is sourced from PubChem (CID 170153515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).