8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C15H16ClN5O2S — CID 71577158

IUPAC8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCN(C)CCNc1nc2sc3cc(Cl)ccc3n2c(=O)c1C(N)=O
InChIInChI=1S/C15H16ClN5O2S/c1-20(2)6-5-18-13-11(12(17)22)14(23)21-9-4-3-8(16)7-10(9)24-15(21)19-13/h3-4,7,18H,5-6H2,1-2H3,(H2,17,22)
InChIKeyYJRZJNWRYWWYPN-UHFFFAOYSA-N
MW365.85 g/mol
LogP1.63
Rot. Bonds5

About 8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 71577158) has the molecular formula C15H16ClN5O2S and a molecular weight of 365.85 g/mol. Its IUPAC name is 8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID71577158
Molecular FormulaC15H16ClN5O2S
Molecular Weight365.85 g/mol
Exact Mass365.07
IUPAC Name8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCN(C)CCNc1nc2sc3cc(Cl)ccc3n2c(=O)c1C(N)=O
InChIInChI=1S/C15H16ClN5O2S/c1-20(2)6-5-18-13-11(12(17)22)14(23)21-9-4-3-8(16)7-10(9)24-15(21)19-13/h3-4,7,18H,5-6H2,1-2H3,(H2,17,22)
InChIKeyYJRZJNWRYWWYPN-UHFFFAOYSA-N
XLogP1.63
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 71577158) is 8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is CN(C)CCNc1nc2sc3cc(Cl)ccc3n2c(=O)c1C(N)=O.
What is the InChIKey of 8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is YJRZJNWRYWWYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2S/c1-20(2)6-5-18-13-11(12(17)22)14(23)21-9-4-3-8(16)7-10(9)24-15(21)19-13/h3-4,7,18H,5-6H2,1-2H3,(H2,17,22).
What are the key properties of 8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 365.85 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 71577158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).