(1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one

C23H31NOS — CID 20842691

IUPAC(1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one
SMILESCCC(=O)/C=C1\Sc2ccccc2N1/C1=C\CCCCCCCCCC1
InChIInChI=1S/C23H31NOS/c1-2-20(25)18-23-24(21-16-12-13-17-22(21)26-23)19-14-10-8-6-4-3-5-7-9-11-15-19/h12-14,16-18H,2-11,15H2,1H3/b19-14-,23-18-
InChIKeyLZYXZTSYEFOCPJ-HYMVUHNRSA-N
MW369.57 g/mol
LogP7.22
Rot. Bonds3

About (1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one

(1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one (PubChem CID 20842691) has the molecular formula C23H31NOS and a molecular weight of 369.57 g/mol. Its IUPAC name is (1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one.

Molecular Properties

Compound Name(1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one
PubChem CID20842691
Molecular FormulaC23H31NOS
Molecular Weight369.57 g/mol
Exact Mass369.21
IUPAC Name(1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one
SMILESCCC(=O)/C=C1\Sc2ccccc2N1/C1=C\CCCCCCCCCC1
InChIInChI=1S/C23H31NOS/c1-2-20(25)18-23-24(21-16-12-13-17-22(21)26-23)19-14-10-8-6-4-3-5-7-9-11-15-19/h12-14,16-18H,2-11,15H2,1H3/b19-14-,23-18-
InChIKeyLZYXZTSYEFOCPJ-HYMVUHNRSA-N
XLogP7.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.57
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one?
The IUPAC name of (1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one (CID 20842691) is (1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one.
What is the SMILES notation for (1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one?
The canonical SMILES for (1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one is CCC(=O)/C=C1\Sc2ccccc2N1/C1=C\CCCCCCCCCC1.
What is the InChIKey of (1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one?
The InChIKey is LZYXZTSYEFOCPJ-HYMVUHNRSA-N. The full InChI is InChI=1S/C23H31NOS/c1-2-20(25)18-23-24(21-16-12-13-17-22(21)26-23)19-14-10-8-6-4-3-5-7-9-11-15-19/h12-14,16-18H,2-11,15H2,1H3/b19-14-,23-18-.
What are the key properties of (1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one?
(1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one has a molecular weight of 369.57 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-[(1Z)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one is sourced from PubChem (CID 20842691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).