3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde

C31H33ClF2N2O3S — CID 144625831

IUPAC3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde
SMILESCC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1.CNC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C16H11ClF2N2O2S.C15H22O/c1-20-16(22)14-9(18)3-4-11(15(14)19)23-7-13-21-10-6-8(17)2-5-12(10)24-13;1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h2-6H,7H2,1H3,(H,20,22);7-10H,1-6H3
InChIKeyXJXZCTQKNDHECU-UHFFFAOYSA-N
MW587.13 g/mol
LogP8.26
Rot. Bonds5

About 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde (PubChem CID 144625831) has the molecular formula C31H33ClF2N2O3S and a molecular weight of 587.13 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde
PubChem CID144625831
Molecular FormulaC31H33ClF2N2O3S
Molecular Weight587.13 g/mol
Exact Mass586.19
IUPAC Name3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde
SMILESCC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1.CNC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C16H11ClF2N2O2S.C15H22O/c1-20-16(22)14-9(18)3-4-11(15(14)19)23-7-13-21-10-6-8(17)2-5-12(10)24-13;1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h2-6H,7H2,1H3,(H,20,22);7-10H,1-6H3
InChIKeyXJXZCTQKNDHECU-UHFFFAOYSA-N
XLogP8.26
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.13
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde (CID 144625831) is 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde is CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1.CNC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde?
The InChIKey is XJXZCTQKNDHECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O2S.C15H22O/c1-20-16(22)14-9(18)3-4-11(15(14)19)23-7-13-21-10-6-8(17)2-5-12(10)24-13;1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h2-6H,7H2,1H3,(H,20,22);7-10H,1-6H3.
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde?
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde has a molecular weight of 587.13 g/mol, XLogP of 8.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde is sourced from PubChem (CID 144625831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).