1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea

C17H19N3O3S — CID 97225104

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
SMILESC[C@@H](C[C@@H](O)c1ccco1)NC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C17H19N3O3S/c1-11(9-13(21)14-6-4-8-23-14)19-17(22)18-10-16-20-12-5-2-3-7-15(12)24-16/h2-8,11,13,21H,9-10H2,1H3,(H2,18,19,22)/t11-,13+/m0/s1
InChIKeyDZOZUMBEDNVEFZ-WCQYABFASA-N
MW345.42 g/mol
LogP3.20
Rot. Bonds6

About 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea

1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea (PubChem CID 97225104) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
PubChem CID97225104
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
SMILESC[C@@H](C[C@@H](O)c1ccco1)NC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C17H19N3O3S/c1-11(9-13(21)14-6-4-8-23-14)19-17(22)18-10-16-20-12-5-2-3-7-15(12)24-16/h2-8,11,13,21H,9-10H2,1H3,(H2,18,19,22)/t11-,13+/m0/s1
InChIKeyDZOZUMBEDNVEFZ-WCQYABFASA-N
XLogP3.20
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea with MolForge

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97224822
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 97085728
1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225360
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2-methylfuran-3-yl)methyl]urea
CID 97066307
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea
CID 42928256
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea
CID 97072611
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 111509364
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 75379962

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea (CID 97225104) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea is C[C@@H](C[C@@H](O)c1ccco1)NC(=O)NCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The InChIKey is DZOZUMBEDNVEFZ-WCQYABFASA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11(9-13(21)14-6-4-8-23-14)19-17(22)18-10-16-20-12-5-2-3-7-15(12)24-16/h2-8,11,13,21H,9-10H2,1H3,(H2,18,19,22)/t11-,13+/m0/s1.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea has a molecular weight of 345.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea is sourced from PubChem (CID 97225104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).