N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide

C9H6ClIN2OS2 — CID 79692806

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide
SMILESO=C(Nc1nc(CCl)cs1)c1csc(I)c1
InChIInChI=1S/C9H6ClIN2OS2/c10-2-6-4-16-9(12-6)13-8(14)5-1-7(11)15-3-5/h1,3-4H,2H2,(H,12,13,14)
InChIKeyFNQPUDLHGMZNCL-UHFFFAOYSA-N
MW384.65 g/mol
LogP3.80
Rot. Bonds3

About N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide (PubChem CID 79692806) has the molecular formula C9H6ClIN2OS2 and a molecular weight of 384.65 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide
PubChem CID79692806
Molecular FormulaC9H6ClIN2OS2
Molecular Weight384.65 g/mol
Exact Mass383.87
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide
SMILESO=C(Nc1nc(CCl)cs1)c1csc(I)c1
InChIInChI=1S/C9H6ClIN2OS2/c10-2-6-4-16-9(12-6)13-8(14)5-1-7(11)15-3-5/h1,3-4H,2H2,(H,12,13,14)
InChIKeyFNQPUDLHGMZNCL-UHFFFAOYSA-N
XLogP3.80
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,4-difluorobenzamide
CID 43140302
N-(4-tert-butyl-1,3-thiazol-2-yl)-5-iodothiophene-3-carboxamide
CID 78948952
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 63195472
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-fluoro-4-methylbenzamide
CID 43322575
2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 43089417
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 61406615
N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
N-[4-(chloromethyl)-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 65215041
N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 108768191
2,2,2-trichloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 108745925
3-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 107097418
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzamide
CID 113400039

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide (CID 79692806) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide is O=C(Nc1nc(CCl)cs1)c1csc(I)c1.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide?
The InChIKey is FNQPUDLHGMZNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIN2OS2/c10-2-6-4-16-9(12-6)13-8(14)5-1-7(11)15-3-5/h1,3-4H,2H2,(H,12,13,14).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide has a molecular weight of 384.65 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 79692806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).