7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine

C21H21ClF2N2O2S — CID 135156890

IUPAC7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc(OCc2ccccc2)c(Cl)c2sc(NC3CCCC(F)(F)C3)nc12
InChIInChI=1S/C21H21ClF2N2O2S/c1-27-16-10-15(28-12-13-6-3-2-4-7-13)17(22)19-18(16)26-20(29-19)25-14-8-5-9-21(23,24)11-14/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3,(H,25,26)
InChIKeyDJRNIHPAQQFVRH-UHFFFAOYSA-N
MW438.93 g/mol
LogP6.53
Rot. Bonds6

About 7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine

7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine (PubChem CID 135156890) has the molecular formula C21H21ClF2N2O2S and a molecular weight of 438.93 g/mol. Its IUPAC name is 7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine
PubChem CID135156890
Molecular FormulaC21H21ClF2N2O2S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc(OCc2ccccc2)c(Cl)c2sc(NC3CCCC(F)(F)C3)nc12
InChIInChI=1S/C21H21ClF2N2O2S/c1-27-16-10-15(28-12-13-6-3-2-4-7-13)17(22)19-18(16)26-20(29-19)25-14-8-5-9-21(23,24)11-14/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3,(H,25,26)
InChIKeyDJRNIHPAQQFVRH-UHFFFAOYSA-N
XLogP6.53
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine?
The IUPAC name of 7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine (CID 135156890) is 7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine is COc1cc(OCc2ccccc2)c(Cl)c2sc(NC3CCCC(F)(F)C3)nc12.
What is the InChIKey of 7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine?
The InChIKey is DJRNIHPAQQFVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O2S/c1-27-16-10-15(28-12-13-6-3-2-4-7-13)17(22)19-18(16)26-20(29-19)25-14-8-5-9-21(23,24)11-14/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3,(H,25,26).
What are the key properties of 7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine?
7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine has a molecular weight of 438.93 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3,3-difluorocyclohexyl)-4-methoxy-6-phenylmethoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 135156890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).