N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide

C19H14ClN3O4S — CID 18891581

IUPACN-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnc3sc4cc(Cl)ccc4n3c2=O)cc1OC
InChIInChI=1S/C19H14ClN3O4S/c1-26-14-6-3-10(7-15(14)27-2)17(24)22-12-9-21-19-23(18(12)25)13-5-4-11(20)8-16(13)28-19/h3-9H,1-2H3,(H,22,24)
InChIKeyAKKYEUWSSRXGDK-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.83
Rot. Bonds4

About N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide

N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide (PubChem CID 18891581) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide
PubChem CID18891581
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC NameN-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnc3sc4cc(Cl)ccc4n3c2=O)cc1OC
InChIInChI=1S/C19H14ClN3O4S/c1-26-14-6-3-10(7-15(14)27-2)17(24)22-12-9-21-19-23(18(12)25)13-5-4-11(20)8-16(13)28-19/h3-9H,1-2H3,(H,22,24)
InChIKeyAKKYEUWSSRXGDK-UHFFFAOYSA-N
XLogP3.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethoxy-N-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 18891571
3,4-dimethoxy-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 46352398
N-(6-chloro-2-oxochromen-3-yl)-3,4-dimethoxybenzamide
CID 1208241
N-[5-[(4-chloro-2-methylbenzoyl)amino]-2-methylphenyl]-3,4-dimethoxybenzamide
CID 54539819
3,4-dimethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2109069
4-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 16763195
5-chloro-N-(5-chloro-2-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625735
2-bromo-N-(5-chloro-2-methoxyphenyl)pyridine-4-carboxamide
CID 103751745
N-[4-[[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 71657141
3,4-dimethoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 4879673
5,6-dichloro-N-(5-chloro-2-methoxyphenyl)pyridine-3-carboxamide
CID 4856255
N-(4-chloro-2-fluorophenyl)-3-methoxy-4-methylbenzamide
CID 26690340

Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide?
The IUPAC name of N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide (CID 18891581) is N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cnc3sc4cc(Cl)ccc4n3c2=O)cc1OC.
What is the InChIKey of N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide?
The InChIKey is AKKYEUWSSRXGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c1-26-14-6-3-10(7-15(14)27-2)17(24)22-12-9-21-19-23(18(12)25)13-5-4-11(20)8-16(13)28-19/h3-9H,1-2H3,(H,22,24).
What are the key properties of N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide?
N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide has a molecular weight of 415.86 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 18891581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).