1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea

C20H16ClN3OS — CID 121080808

IUPAC1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
SMILESCc1c(Cl)ccc2sc(NC(=O)NCc3cccc4ccccc34)nc12
InChIInChI=1S/C20H16ClN3OS/c1-12-16(21)9-10-17-18(12)23-20(26-17)24-19(25)22-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-10H,11H2,1H3,(H2,22,23,24,25)
InChIKeyNMLFETXIADXYGS-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.73
Rot. Bonds3

About 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea

1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea (PubChem CID 121080808) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
PubChem CID121080808
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
SMILESCc1c(Cl)ccc2sc(NC(=O)NCc3cccc4ccccc34)nc12
InChIInChI=1S/C20H16ClN3OS/c1-12-16(21)9-10-17-18(12)23-20(26-17)24-19(25)22-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-10H,11H2,1H3,(H2,22,23,24,25)
InChIKeyNMLFETXIADXYGS-UHFFFAOYSA-N
XLogP5.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 121080536
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082441
2-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192536
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-ethylbutanamide
CID 35569941
1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea
CID 121082431
1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 121081195
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-ethoxynaphthalene-1-carboxamide
CID 43988802
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 121080807
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082445
4-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192526
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7192499

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?
The IUPAC name of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea (CID 121080808) is 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea.
What is the SMILES notation for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?
The canonical SMILES for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea is Cc1c(Cl)ccc2sc(NC(=O)NCc3cccc4ccccc34)nc12.
What is the InChIKey of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?
The InChIKey is NMLFETXIADXYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c1-12-16(21)9-10-17-18(12)23-20(26-17)24-19(25)22-11-14-7-4-6-13-5-2-3-8-15(13)14/h2-10H,11H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea?
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea has a molecular weight of 381.89 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 121080808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).