N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide

C28H26ClN3O4S — CID 43997822

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide
SMILESCOc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)C3c4ccccc4Oc4ccccc43)nc12
InChIInChI=1S/C28H26ClN3O4S/c1-34-23-11-10-20(29)26-25(23)30-28(37-26)32(13-12-31-14-16-35-17-15-31)27(33)24-18-6-2-4-8-21(18)36-22-9-5-3-7-19(22)24/h2-11,24H,12-17H2,1H3
InChIKeyYAMJNWLQCSSDAA-UHFFFAOYSA-N
MW536.05 g/mol
LogP5.56
Rot. Bonds6

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide (PubChem CID 43997822) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide
PubChem CID43997822
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide
SMILESCOc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)C3c4ccccc4Oc4ccccc43)nc12
InChIInChI=1S/C28H26ClN3O4S/c1-34-23-11-10-20(29)26-25(23)30-28(37-26)32(13-12-31-14-16-35-17-15-31)27(33)24-18-6-2-4-8-21(18)36-22-9-5-3-7-19(22)24/h2-11,24H,12-17H2,1H3
InChIKeyYAMJNWLQCSSDAA-UHFFFAOYSA-N
XLogP5.56
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide
CID 43963324
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43963017
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43998287
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide
CID 43964929
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 44916080
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18583422
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997633
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 43997087
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazole-3-carboxamide
CID 30607780
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 43963020
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900464
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44991482

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide (CID 43997822) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide is COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)C3c4ccccc4Oc4ccccc43)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide?
The InChIKey is YAMJNWLQCSSDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-34-23-11-10-20(29)26-25(23)30-28(37-26)32(13-12-31-14-16-35-17-15-31)27(33)24-18-6-2-4-8-21(18)36-22-9-5-3-7-19(22)24/h2-11,24H,12-17H2,1H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide has a molecular weight of 536.05 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43997822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).