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

C18H19ClN4O3S3 — CID 135481950

IUPACN-butan-2-yl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1
InChIInChI=1S/C18H19ClN4O3S3/c1-4-9(2)20-13(24)8-28-17-21-15-14(16(25)22-17)29-18(27)23(15)11-7-10(19)5-6-12(11)26-3/h5-7,9H,4,8H2,1-3H3,(H,20,24)(H,21,22,25)
InChIKeyPUWZSMYRLXVISG-UHFFFAOYSA-N
MW471.03 g/mol
LogP4.17
Rot. Bonds7

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

N-butan-2-yl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 135481950) has the molecular formula C18H19ClN4O3S3 and a molecular weight of 471.03 g/mol. Its IUPAC name is N-butan-2-yl-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-butan-2-yl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID135481950
Molecular FormulaC18H19ClN4O3S3
Molecular Weight471.03 g/mol
Exact Mass470.03
IUPAC NameN-butan-2-yl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1
InChIInChI=1S/C18H19ClN4O3S3/c1-4-9(2)20-13(24)8-28-17-21-15-14(16(25)22-17)29-18(27)23(15)11-7-10(19)5-6-12(11)26-3/h5-7,9H,4,8H2,1-3H3,(H,20,24)(H,21,22,25)
InChIKeyPUWZSMYRLXVISG-UHFFFAOYSA-N
XLogP4.17
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-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-butan-2-yl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 135481950) is N-butan-2-yl-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-butan-2-yl-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-butan-2-yl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCC(C)NC(=O)CSc1nc2c(sc(=S)n2-c2cc(Cl)ccc2OC)c(=O)[nH]1.
What is the InChIKey of N-butan-2-yl-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 PUWZSMYRLXVISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S3/c1-4-9(2)20-13(24)8-28-17-21-15-14(16(25)22-17)29-18(27)23(15)11-7-10(19)5-6-12(11)26-3/h5-7,9H,4,8H2,1-3H3,(H,20,24)(H,21,22,25).
What are the key properties of N-butan-2-yl-2-[[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-butan-2-yl-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 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-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 135481950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).