N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide

C19H21ClN4O3S — CID 168796193

IUPACN-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide
SMILESCCCCn1/c(=N/C(=O)c2cc(Cl)ccc2OC[C@H](C)O)sc2ncncc21
InChIInChI=1S/C19H21ClN4O3S/c1-3-4-7-24-15-9-21-11-22-18(15)28-19(24)23-17(26)14-8-13(20)5-6-16(14)27-10-12(2)25/h5-6,8-9,11-12,25H,3-4,7,10H2,1-2H3/b23-19-/t12-/m0/s1
InChIKeyIEQWDUPBVPXWSQ-BUUZQLDUSA-N
MW420.92 g/mol
LogP3.45
Rot. Bonds7

About N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide

N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide (PubChem CID 168796193) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide.

Molecular Properties

Compound NameN-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide
PubChem CID168796193
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC NameN-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide
SMILESCCCCn1/c(=N/C(=O)c2cc(Cl)ccc2OC[C@H](C)O)sc2ncncc21
InChIInChI=1S/C19H21ClN4O3S/c1-3-4-7-24-15-9-21-11-22-18(15)28-19(24)23-17(26)14-8-13(20)5-6-16(14)27-10-12(2)25/h5-6,8-9,11-12,25H,3-4,7,10H2,1-2H3/b23-19-/t12-/m0/s1
InChIKeyIEQWDUPBVPXWSQ-BUUZQLDUSA-N
XLogP3.45
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide
CID 168796194
[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate
CID 53241706
[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate
CID 123949245
[4-[[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-2,6-dimethylphenyl] acetate
CID 53241823
5-chloro-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937272
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43984683
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937943
2,5-dichloro-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983980
N-(3-butyl-4,5-dimethyl-1,3-thiazolidin-2-ylidene)-5-chloro-2-methoxybenzamide
CID 67280856
1-O-[[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate chloride
CID 67233912
2,4-dichloro-N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41134090
(2R)-1-(2,5-dichlorophenoxy)propan-2-ol
CID 106933028

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide?
The IUPAC name of N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide (CID 168796193) is N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide.
What is the SMILES notation for N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide?
The canonical SMILES for N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide is CCCCn1/c(=N/C(=O)c2cc(Cl)ccc2OC[C@H](C)O)sc2ncncc21.
What is the InChIKey of N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide?
The InChIKey is IEQWDUPBVPXWSQ-BUUZQLDUSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-3-4-7-24-15-9-21-11-22-18(15)28-19(24)23-17(26)14-8-13(20)5-6-16(14)27-10-12(2)25/h5-6,8-9,11-12,25H,3-4,7,10H2,1-2H3/b23-19-/t12-/m0/s1.
What are the key properties of N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide?
N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide has a molecular weight of 420.92 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide is sourced from PubChem (CID 168796193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).