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

C16H17N3O3S — CID 97224822

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
SMILESC[C@H](C[C@H](O)c1ccco1)NC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H17N3O3S/c1-10(9-12(20)13-6-4-8-22-13)17-15(21)19-16-18-11-5-2-3-7-14(11)23-16/h2-8,10,12,20H,9H2,1H3,(H2,17,18,19,21)/t10-,12+/m1/s1
InChIKeyJNOVTJDOPJMKFG-PWSUYJOCSA-N
MW331.40 g/mol
LogP3.52
Rot. Bonds5

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

1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea (PubChem CID 97224822) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
PubChem CID97224822
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
SMILESC[C@H](C[C@H](O)c1ccco1)NC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H17N3O3S/c1-10(9-12(20)13-6-4-8-22-13)17-15(21)19-16-18-11-5-2-3-7-14(11)23-16/h2-8,10,12,20H,9H2,1H3,(H2,17,18,19,21)/t10-,12+/m1/s1
InChIKeyJNOVTJDOPJMKFG-PWSUYJOCSA-N
XLogP3.52
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[1-(furan-2-yl)ethyl]urea
CID 17456971
1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225104
5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
CID 82847204
1-(1,3-benzothiazol-2-yl)-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 51080589
1-(1,3-benzothiazol-2-yl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158664
1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158663
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 97320817
1-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
CID 97225076
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
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-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea (CID 97224822) is 1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea is C[C@H](C[C@H](O)c1ccco1)NC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The InChIKey is JNOVTJDOPJMKFG-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10(9-12(20)13-6-4-8-22-13)17-15(21)19-16-18-11-5-2-3-7-14(11)23-16/h2-8,10,12,20H,9H2,1H3,(H2,17,18,19,21)/t10-,12+/m1/s1.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea has a molecular weight of 331.40 g/mol, XLogP of 3.52, 5 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-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea is sourced from PubChem (CID 97224822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).