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

C18H10ClN3O3S2 — CID 2935940

IUPAC[2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILES[H]/N=C1/C(=Cc2ccc(OC(=O)c3cccs3)c(Cl)c2)C(=O)N=C2SC=CN21
InChIInChI=1S/C18H10ClN3O3S2/c19-12-9-10(3-4-13(12)25-17(24)14-2-1-6-26-14)8-11-15(20)22-5-7-27-18(22)21-16(11)23/h1-9,20H/b11-8?,20-15-
InChIKeyZTXQSTDOHIWZCY-YPMFRLDKSA-N
MW415.88 g/mol
LogP4.40
Rot. Bonds3

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

[2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 2935940) has the molecular formula C18H10ClN3O3S2 and a molecular weight of 415.88 g/mol. Its IUPAC name is [2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
PubChem CID2935940
Molecular FormulaC18H10ClN3O3S2
Molecular Weight415.88 g/mol
Exact Mass414.99
IUPAC Name[2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
SMILES[H]/N=C1/C(=Cc2ccc(OC(=O)c3cccs3)c(Cl)c2)C(=O)N=C2SC=CN21
InChIInChI=1S/C18H10ClN3O3S2/c19-12-9-10(3-4-13(12)25-17(24)14-2-1-6-26-14)8-11-15(20)22-5-7-27-18(22)21-16(11)23/h1-9,20H/b11-8?,20-15-
InChIKeyZTXQSTDOHIWZCY-YPMFRLDKSA-N
XLogP4.40
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6103593
(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46499806
[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-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 1295913
[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
6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5039459
(6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6268788
[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
[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-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3495950

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 2935940) is [2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate is [H]/N=C1/C(=Cc2ccc(OC(=O)c3cccs3)c(Cl)c2)C(=O)N=C2SC=CN21.
What is the InChIKey of [2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is ZTXQSTDOHIWZCY-YPMFRLDKSA-N. The full InChI is InChI=1S/C18H10ClN3O3S2/c19-12-9-10(3-4-13(12)25-17(24)14-2-1-6-26-14)8-11-15(20)22-5-7-27-18(22)21-16(11)23/h1-9,20H/b11-8?,20-15-.
What are the key properties of [2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate?
[2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2935940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).