1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea

C16H14ClN3OS — CID 41435752

IUPAC1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(Cl)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H14ClN3OS/c17-12-5-3-4-11(10-12)8-9-18-15(21)20-16-19-13-6-1-2-7-14(13)22-16/h1-7,10H,8-9H2,(H2,18,19,20,21)
InChIKeyBOASCJWZMFKOIL-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.31
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea

1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea (PubChem CID 41435752) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea
PubChem CID41435752
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(Cl)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H14ClN3OS/c17-12-5-3-4-11(10-12)8-9-18-15(21)20-16-19-13-6-1-2-7-14(13)22-16/h1-7,10H,8-9H2,(H2,18,19,20,21)
InChIKeyBOASCJWZMFKOIL-UHFFFAOYSA-N
XLogP4.31
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
1-[2-(3-chlorophenyl)ethyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 108901473
1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
CID 142413686
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
1-[2-(3-chlorophenyl)ethyl]-3-pyridin-2-ylurea
CID 47240493
N-(2-chloro-6-methylphenyl)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxamide
CID 22634170
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
N-(1,3-benzothiazol-2-yl)-1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599139
N-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-methylpropanamide
CID 110439547
1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081369
1-[2-(3-chlorophenyl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885740

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea (CID 41435752) is 1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea is O=C(NCCc1cccc(Cl)c1)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea?
The InChIKey is BOASCJWZMFKOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-12-5-3-4-11(10-12)8-9-18-15(21)20-16-19-13-6-1-2-7-14(13)22-16/h1-7,10H,8-9H2,(H2,18,19,20,21).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea has a molecular weight of 331.83 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea is sourced from PubChem (CID 41435752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).