1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione

C21H19ClF2N4O2S — CID 134823281

IUPAC1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione
SMILESCCN1C(=O)CC(Nc2ccc3nc(C(F)F)sc3c2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19ClF2N4O2S/c1-2-27-18(29)10-17(28(21(27)30)11-12-3-5-13(22)6-4-12)25-14-7-8-15-16(9-14)31-20(26-15)19(23)24/h3-9,17,19,25H,2,10-11H2,1H3
InChIKeyIOSNYEWURBYAKD-UHFFFAOYSA-N
MW464.93 g/mol
LogP5.50
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione

1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione (PubChem CID 134823281) has the molecular formula C21H19ClF2N4O2S and a molecular weight of 464.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione
PubChem CID134823281
Molecular FormulaC21H19ClF2N4O2S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione
SMILESCCN1C(=O)CC(Nc2ccc3nc(C(F)F)sc3c2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19ClF2N4O2S/c1-2-27-18(29)10-17(28(21(27)30)11-12-3-5-13(22)6-4-12)25-14-7-8-15-16(9-14)31-20(26-15)19(23)24/h3-9,17,19,25H,2,10-11H2,1H3
InChIKeyIOSNYEWURBYAKD-UHFFFAOYSA-N
XLogP5.50
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione (CID 134823281) is 1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione is CCN1C(=O)CC(Nc2ccc3nc(C(F)F)sc3c2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione?
The InChIKey is IOSNYEWURBYAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2S/c1-2-27-18(29)10-17(28(21(27)30)11-12-3-5-13(22)6-4-12)25-14-7-8-15-16(9-14)31-20(26-15)19(23)24/h3-9,17,19,25H,2,10-11H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione has a molecular weight of 464.93 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-[[2-(difluoromethyl)-1,3-benzothiazol-6-yl]amino]-3-ethyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 134823281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).