N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide

C14H10ClIN4O4S — CID 171818997

IUPACN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(I)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C14H10ClIN4O4S/c1-20-4-3-6(15)9(20)12-18-19-14(25-12)17-11(21)8-5-7(16)10(23-2)13(22)24-8/h3-5H,1-2H3,(H,17,19,21)
InChIKeyZUGLDWRLCVBLEK-UHFFFAOYSA-N
MW492.68 g/mol
LogP3.02
Rot. Bonds4

About N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide (PubChem CID 171818997) has the molecular formula C14H10ClIN4O4S and a molecular weight of 492.68 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide
PubChem CID171818997
Molecular FormulaC14H10ClIN4O4S
Molecular Weight492.68 g/mol
Exact Mass491.92
IUPAC NameN-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide
SMILESCOc1c(I)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
InChIInChI=1S/C14H10ClIN4O4S/c1-20-4-3-6(15)9(20)12-18-19-14(25-12)17-11(21)8-5-7(16)10(23-2)13(22)24-8/h3-5H,1-2H3,(H,17,19,21)
InChIKeyZUGLDWRLCVBLEK-UHFFFAOYSA-N
XLogP3.02
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide?
The IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide (CID 171818997) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide.
What is the SMILES notation for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide?
The canonical SMILES for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide is COc1c(I)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O.
What is the InChIKey of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide?
The InChIKey is ZUGLDWRLCVBLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClIN4O4S/c1-20-4-3-6(15)9(20)12-18-19-14(25-12)17-11(21)8-5-7(16)10(23-2)13(22)24-8/h3-5H,1-2H3,(H,17,19,21).
What are the key properties of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide?
N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide has a molecular weight of 492.68 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-iodo-5-methoxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171818997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).