1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea

C18H18ClN3O2S — CID 121080807

IUPAC1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)Nc2nc3c(C)c(Cl)ccc3s2)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-11-14(19)7-8-15-16(11)21-18(25-15)22-17(23)20-10-9-12-3-5-13(24-2)6-4-12/h3-8H,9-10H2,1-2H3,(H2,20,21,22,23)
InChIKeyGCVJGHFXOJWTQF-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.63
Rot. Bonds5

About 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea

1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea (PubChem CID 121080807) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
PubChem CID121080807
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)Nc2nc3c(C)c(Cl)ccc3s2)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-11-14(19)7-8-15-16(11)21-18(25-15)22-17(23)20-10-9-12-3-5-13(24-2)6-4-12/h3-8H,9-10H2,1-2H3,(H2,20,21,22,23)
InChIKeyGCVJGHFXOJWTQF-UHFFFAOYSA-N
XLogP4.63
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea with MolForge

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Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8719026
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 2150698
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35521821
methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080666
2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide
CID 121081442
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 43988809
1-[2-(4-methoxyphenyl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 30854193
1-(2,6-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108902007
1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea
CID 121082431
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082441
5-chloro-4-methyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82549540
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 121080808

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea (CID 121080807) is 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)Nc2nc3c(C)c(Cl)ccc3s2)cc1.
What is the InChIKey of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is GCVJGHFXOJWTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-11-14(19)7-8-15-16(11)21-18(25-15)22-17(23)20-10-9-12-3-5-13(24-2)6-4-12/h3-8H,9-10H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea?
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 375.88 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 121080807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).