6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid

C27H23ClN4O5S — CID 118395671

IUPAC6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
SMILESCCc1cc(Oc2ccccc2CNC(=O)Nc2ccc(OC)c(Cl)c2)cc2sc3ncc(C(=O)O)n3c12
InChIInChI=1S/C27H23ClN4O5S/c1-3-15-10-18(12-23-24(15)32-20(25(33)34)14-30-27(32)38-23)37-21-7-5-4-6-16(21)13-29-26(35)31-17-8-9-22(36-2)19(28)11-17/h4-12,14H,3,13H2,1-2H3,(H,33,34)(H2,29,31,35)
InChIKeyBQFMUNHKCBQAQX-UHFFFAOYSA-N
MW551.02 g/mol
LogP6.59
Rot. Bonds8

About 6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid

6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid (PubChem CID 118395671) has the molecular formula C27H23ClN4O5S and a molecular weight of 551.02 g/mol. Its IUPAC name is 6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
PubChem CID118395671
Molecular FormulaC27H23ClN4O5S
Molecular Weight551.02 g/mol
Exact Mass550.11
IUPAC Name6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid
SMILESCCc1cc(Oc2ccccc2CNC(=O)Nc2ccc(OC)c(Cl)c2)cc2sc3ncc(C(=O)O)n3c12
InChIInChI=1S/C27H23ClN4O5S/c1-3-15-10-18(12-23-24(15)32-20(25(33)34)14-30-27(32)38-23)37-21-7-5-4-6-16(21)13-29-26(35)31-17-8-9-22(36-2)19(28)11-17/h4-12,14H,3,13H2,1-2H3,(H,33,34)(H2,29,31,35)
InChIKeyBQFMUNHKCBQAQX-UHFFFAOYSA-N
XLogP6.59
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.02
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 38158814
1-(3-chloro-4-fluorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 38156060
N-(3-chloro-4-methoxyphenyl)-2-(2-ethylphenoxy)acetamide
CID 2709417
1-(3-chlorophenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 976862
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293271
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 6469547
1-(3-chloro-4-methoxyphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388284
2-(benzylcarbamoylamino)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 24559562
N'-(3-chloro-4-methoxyphenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 108984615
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 112998357
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
1-(4-benzoylphenyl)-3-(3-chloro-4-methoxyphenyl)urea
CID 56695004

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The IUPAC name of 6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid (CID 118395671) is 6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid.
What is the SMILES notation for 6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The canonical SMILES for 6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid is CCc1cc(Oc2ccccc2CNC(=O)Nc2ccc(OC)c(Cl)c2)cc2sc3ncc(C(=O)O)n3c12.
What is the InChIKey of 6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
The InChIKey is BQFMUNHKCBQAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5S/c1-3-15-10-18(12-23-24(15)32-20(25(33)34)14-30-27(32)38-23)37-21-7-5-4-6-16(21)13-29-26(35)31-17-8-9-22(36-2)19(28)11-17/h4-12,14H,3,13H2,1-2H3,(H,33,34)(H2,29,31,35).
What are the key properties of 6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid?
6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid has a molecular weight of 551.02 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-8-ethylimidazo[2,1-b][1,3]benzothiazole-1-carboxylic acid is sourced from PubChem (CID 118395671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).