1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea

C20H20FN3OS2 — CID 71900521

IUPAC1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C20H20FN3OS2/c1-12(19-22-16-8-3-4-9-17(16)27-19)24(2)20(25)23-15-10-11-26-18-13(15)6-5-7-14(18)21/h3-9,12,15H,10-11H2,1-2H3,(H,23,25)
InChIKeyLXJRKJAKZOCKCU-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.37
Rot. Bonds3

About 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea

1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea (PubChem CID 71900521) has the molecular formula C20H20FN3OS2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea.

Molecular Properties

Compound Name1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea
PubChem CID71900521
Molecular FormulaC20H20FN3OS2
Molecular Weight401.53 g/mol
Exact Mass401.10
IUPAC Name1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C20H20FN3OS2/c1-12(19-22-16-8-3-4-9-17(16)27-19)24(2)20(25)23-15-10-11-26-18-13(15)6-5-7-14(18)21/h3-9,12,15H,10-11H2,1-2H3,(H,23,25)
InChIKeyLXJRKJAKZOCKCU-UHFFFAOYSA-N
XLogP5.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea
CID 97021619
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide
CID 9469368
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
1-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methyl-3-[2-(5-oxopyrrolidin-3-yl)phenyl]urea
CID 167802222
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 8820349
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea
CID 86927453
3-[[1-(1,3-benzothiazol-2-yl)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019319
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride
CID 119727134
2-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 8910317
4-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybutanamide
CID 120588965
4-(dimethylsulfamoyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26007631

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea?
The IUPAC name of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea (CID 71900521) is 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea.
What is the SMILES notation for 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea?
The canonical SMILES for 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea is CC(c1nc2ccccc2s1)N(C)C(=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea?
The InChIKey is LXJRKJAKZOCKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS2/c1-12(19-22-16-8-3-4-9-17(16)27-19)24(2)20(25)23-15-10-11-26-18-13(15)6-5-7-14(18)21/h3-9,12,15H,10-11H2,1-2H3,(H,23,25).
What are the key properties of 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea?
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea has a molecular weight of 401.53 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea is sourced from PubChem (CID 71900521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).