2-methylidene-7aH-1,3-benzothiazole

C8H7NS — CID 123807841

IUPAC2-methylidene-7aH-1,3-benzothiazole
SMILESC=C1N=C2C=CC=CC2S1
InChIInChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,8H,1H2
InChIKeyBTFHNXDUGVZERQ-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.14
Rot. Bonds

About 2-methylidene-7aH-1,3-benzothiazole

2-methylidene-7aH-1,3-benzothiazole (PubChem CID 123807841) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 2-methylidene-7aH-1,3-benzothiazole.

Molecular Properties

Compound Name2-methylidene-7aH-1,3-benzothiazole
PubChem CID123807841
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name2-methylidene-7aH-1,3-benzothiazole
SMILESC=C1N=C2C=CC=CC2S1
InChIInChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,8H,1H2
InChIKeyBTFHNXDUGVZERQ-UHFFFAOYSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-Dihydrobenzo[d]thiazole
CID 50923656
2,3-Dihydrothiopyrano[3,2-b]indole
CID 129790528
2h-Pyrrolo[3,2-f]benzothiazole
CID 45077423
1-ethyl-2H-1,3-benzothiazole
CID 57149168
1-prop-2-enyl-2H-1,3-benzothiazole
CID 88222840
10-Thia-2-azatricyclo[7.4.0.03,7]trideca-1(13),2,4,6,8,11-hexaene
CID 153896047
2-propylsulfanyl-2H-benzimidazole
CID 173201991
4-(3-methylcyclohepta-1,4,6-trien-1-yl)-2-methylidene-5H-1,3-thiazole
CID 141834638
7aH-1,3-benzothiazole-2-thione
CID 170920425

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-7aH-1,3-benzothiazole?
The IUPAC name of 2-methylidene-7aH-1,3-benzothiazole (CID 123807841) is 2-methylidene-7aH-1,3-benzothiazole.
What is the SMILES notation for 2-methylidene-7aH-1,3-benzothiazole?
The canonical SMILES for 2-methylidene-7aH-1,3-benzothiazole is C=C1N=C2C=CC=CC2S1.
What is the InChIKey of 2-methylidene-7aH-1,3-benzothiazole?
The InChIKey is BTFHNXDUGVZERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,8H,1H2.
What are the key properties of 2-methylidene-7aH-1,3-benzothiazole?
2-methylidene-7aH-1,3-benzothiazole has a molecular weight of 149.22 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-7aH-1,3-benzothiazole is sourced from PubChem (CID 123807841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).