1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea

C15H19N3O3S — CID 95157998

IUPAC1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESCOc1ccc2nc(NC(=O)N[C@@H](C)[C@@H]3CCCO3)sc2c1
InChIInChI=1S/C15H19N3O3S/c1-9(12-4-3-7-21-12)16-14(19)18-15-17-11-6-5-10(20-2)8-13(11)22-15/h5-6,8-9,12H,3-4,7H2,1-2H3,(H2,16,17,18,19)/t9-,12-/m0/s1
InChIKeyHGTMMAIOHCMZHB-CABZTGNLSA-N
MW321.40 g/mol
LogP2.99
Rot. Bonds4

About 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea

1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (PubChem CID 95157998) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
PubChem CID95157998
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESCOc1ccc2nc(NC(=O)N[C@@H](C)[C@@H]3CCCO3)sc2c1
InChIInChI=1S/C15H19N3O3S/c1-9(12-4-3-7-21-12)16-14(19)18-15-17-11-6-5-10(20-2)8-13(11)22-15/h5-6,8-9,12H,3-4,7H2,1-2H3,(H2,16,17,18,19)/t9-,12-/m0/s1
InChIKeyHGTMMAIOHCMZHB-CABZTGNLSA-N
XLogP2.99
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea with MolForge

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6467333
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
N-[(2S)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42185894
N-[(2R)-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42185897
2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
CID 43328820
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
[(2S)-oxolan-2-yl]methyl N-[(1S)-2,2,2-trichloro-1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl]carbamate
CID 2306994
(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100700024
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (CID 95157998) is 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is COc1ccc2nc(NC(=O)N[C@@H](C)[C@@H]3CCCO3)sc2c1.
What is the InChIKey of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The InChIKey is HGTMMAIOHCMZHB-CABZTGNLSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-9(12-4-3-7-21-12)16-14(19)18-15-17-11-6-5-10(20-2)8-13(11)22-15/h5-6,8-9,12H,3-4,7H2,1-2H3,(H2,16,17,18,19)/t9-,12-/m0/s1.
What are the key properties of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea has a molecular weight of 321.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 95157998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).