N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C18H19ClN4O3S3 — CID 135519493

IUPACN-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1
InChIInChI=1S/C18H19ClN4O3S3/c1-3-4-7-20-13(24)9-28-17-21-15-14(16(25)22-17)29-18(27)23(15)11-8-10(19)5-6-12(11)26-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyKQHVSVIVKUAVSY-UHFFFAOYSA-N
MW471.03 g/mol
LogP4.18
Rot. Bonds8

About N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 135519493) has the molecular formula C18H19ClN4O3S3 and a molecular weight of 471.03 g/mol. Its IUPAC name is N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID135519493
Molecular FormulaC18H19ClN4O3S3
Molecular Weight471.03 g/mol
Exact Mass470.03
IUPAC NameN-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1
InChIInChI=1S/C18H19ClN4O3S3/c1-3-4-7-20-13(24)9-28-17-21-15-14(16(25)22-17)29-18(27)23(15)11-8-10(19)5-6-12(11)26-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyKQHVSVIVKUAVSY-UHFFFAOYSA-N
XLogP4.18
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081648
N-cyclohexyl-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155260
3-(4-Chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)-1-(2-ethoxyphenyl)urea
CID 2345404
4-Amino-3-(5-chloro-2-methoxyphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 3239676
N-(5-chloro-2-methoxyphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4096501
N-(5-chloro-2-methoxyphenyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4384144
N-(5-Chloro-2-methoxyphenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 5070790
3-(3-Chlorophenyl)-1-(2-ethoxyphenyl)-1-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 5092626
2-(3-ethyl-5-methyl-7-oxo-2-thioxo-2,3-dihydrothiazolo[4,5-d]pyrimidin-6(7H)-yl)-N-(2-methoxyphenyl)acetamide
CID 8029633
N-(5-chloro-2-methoxyphenyl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578760
2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 135468407
N-(5-chloro-2-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 658966

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 135519493) is N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCCCNC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1.
What is the InChIKey of N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is KQHVSVIVKUAVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S3/c1-3-4-7-20-13(24)9-28-17-21-15-14(16(25)22-17)29-18(27)23(15)11-8-10(19)5-6-12(11)26-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 471.03 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 135519493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).