1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

C15H15N3O2S2 — CID 95774085

IUPAC1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NC[C@@H](O)c3cccs3)cc2s1
InChIInChI=1S/C15H15N3O2S2/c1-9-17-11-5-4-10(7-14(11)22-9)18-15(20)16-8-12(19)13-3-2-6-21-13/h2-7,12,19H,8H2,1H3,(H2,16,18,20)/t12-/m1/s1
InChIKeyZTKNMPXXXLMLPI-GFCCVEGCSA-N
MW333.44 g/mol
LogP3.52
Rot. Bonds4

About 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (PubChem CID 95774085) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
PubChem CID95774085
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NC[C@@H](O)c3cccs3)cc2s1
InChIInChI=1S/C15H15N3O2S2/c1-9-17-11-5-4-10(7-14(11)22-9)18-15(20)16-8-12(19)13-3-2-6-21-13/h2-7,12,19H,8H2,1H3,(H2,16,18,20)/t12-/m1/s1
InChIKeyZTKNMPXXXLMLPI-GFCCVEGCSA-N
XLogP3.52
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 110890730
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea
CID 86856044
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 111113023
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 43702545
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)urea
CID 71895963
N'-(2-methyl-1,3-benzothiazol-6-yl)-N-[(3-methylphenyl)methyl]oxamide
CID 71894677
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 55922726
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 47300462
2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 43091108

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (CID 95774085) is 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is Cc1nc2ccc(NC(=O)NC[C@@H](O)c3cccs3)cc2s1.
What is the InChIKey of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is ZTKNMPXXXLMLPI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-9-17-11-5-4-10(7-14(11)22-9)18-15(20)16-8-12(19)13-3-2-6-21-13/h2-7,12,19H,8H2,1H3,(H2,16,18,20)/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 333.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 95774085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).