[2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate

C17H9ClN4O3S2 — CID 1305662

IUPAC[2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILES[H]/N=C1C(=C/c2ccc(OC(=O)c3cccs3)c(Cl)c2)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C17H9ClN4O3S2/c18-11-7-9(3-4-12(11)25-16(24)13-2-1-5-26-13)6-10-14(19)22-17(21-15(10)23)27-8-20-22/h1-8,19H/b10-6-,19-14-
InChIKeyBUNVQCQZODGHLV-IKEDHZNGSA-N
MW416.87 g/mol
LogP3.87
Rot. Bonds3

About [2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate

[2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 1305662) has the molecular formula C17H9ClN4O3S2 and a molecular weight of 416.87 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
PubChem CID1305662
Molecular FormulaC17H9ClN4O3S2
Molecular Weight416.87 g/mol
Exact Mass415.98
IUPAC Name[2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILES[H]/N=C1C(=C/c2ccc(OC(=O)c3cccs3)c(Cl)c2)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C17H9ClN4O3S2/c18-11-7-9(3-4-12(11)25-16(24)13-2-1-5-26-13)6-10-14(19)22-17(21-15(10)23)27-8-20-22/h1-8,19H/b10-6-,19-14-
InChIKeyBUNVQCQZODGHLV-IKEDHZNGSA-N
XLogP3.87
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2935940
[2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 46252534
[4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2895877
[4-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 46252223
[2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
CID 46252527
[2-chloro-6-ethoxy-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 46251797
(6Z)-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6297155
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2187864
[2-chloro-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] thiophene-2-carboxylate
CID 46254398
[2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 4669491
[2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3495950
[2-chloro-4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methylbenzoate
CID 46251798

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 1305662) is [2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate is [H]/N=C1C(=C/c2ccc(OC(=O)c3cccs3)c(Cl)c2)/C(=O)N=C2SC=NN2/1.
What is the InChIKey of [2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is BUNVQCQZODGHLV-IKEDHZNGSA-N. The full InChI is InChI=1S/C17H9ClN4O3S2/c18-11-7-9(3-4-12(11)25-16(24)13-2-1-5-26-13)6-10-14(19)22-17(21-15(10)23)27-8-20-22/h1-8,19H/b10-6-,19-14-.
What are the key properties of [2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?
[2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 416.87 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(Z)-(5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1305662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).