N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide

C19H17FN2OS3 — CID 86875187

IUPACN-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide
SMILESO=C(C1CSCCS1)N(Cc1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H17FN2OS3/c20-14-7-5-13(6-8-14)11-22(18(23)17-12-24-9-10-25-17)19-21-15-3-1-2-4-16(15)26-19/h1-8,17H,9-12H2
InChIKeyDTFADIYJCRUSBF-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.82
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide

N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide (PubChem CID 86875187) has the molecular formula C19H17FN2OS3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide
PubChem CID86875187
Molecular FormulaC19H17FN2OS3
Molecular Weight404.56 g/mol
Exact Mass404.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide
SMILESO=C(C1CSCCS1)N(Cc1ccc(F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H17FN2OS3/c20-14-7-5-13(6-8-14)11-22(18(23)17-12-24-9-10-25-17)19-21-15-3-1-2-4-16(15)26-19/h1-8,17H,9-12H2
InChIKeyDTFADIYJCRUSBF-UHFFFAOYSA-N
XLogP4.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide (CID 86875187) is N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide is O=C(C1CSCCS1)N(Cc1ccc(F)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide?
The InChIKey is DTFADIYJCRUSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2OS3/c20-14-7-5-13(6-8-14)11-22(18(23)17-12-24-9-10-25-17)19-21-15-3-1-2-4-16(15)26-19/h1-8,17H,9-12H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 86875187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).