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

C13H9ClN2OS2 — CID 61406615

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nc(CCl)cs1)c1cc2ccccc2s1
InChIInChI=1S/C13H9ClN2OS2/c14-6-9-7-18-13(15-9)16-12(17)11-5-8-3-1-2-4-10(8)19-11/h1-5,7H,6H2,(H,15,16,17)
InChIKeyLTCIMQGJDCWNIS-UHFFFAOYSA-N
MW308.82 g/mol
LogP4.35
Rot. Bonds3

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

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 61406615) has the molecular formula C13H9ClN2OS2 and a molecular weight of 308.82 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID61406615
Molecular FormulaC13H9ClN2OS2
Molecular Weight308.82 g/mol
Exact Mass307.98
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nc(CCl)cs1)c1cc2ccccc2s1
InChIInChI=1S/C13H9ClN2OS2/c14-6-9-7-18-13(15-9)16-12(17)11-5-8-3-1-2-4-10(8)19-11/h1-5,7H,6H2,(H,15,16,17)
InChIKeyLTCIMQGJDCWNIS-UHFFFAOYSA-N
XLogP4.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
N-[4-(chloromethyl)-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 65215041
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-iodothiophene-3-carboxamide
CID 79692806
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 24568455
N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 114302345
2-[2-(thieno[3,2-b]thiophene-5-carbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 80728804
N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 509904
N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610
N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,4-difluorobenzamide
CID 43140302
N-[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 509754

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 61406615) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nc(CCl)cs1)c1cc2ccccc2s1.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is LTCIMQGJDCWNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS2/c14-6-9-7-18-13(15-9)16-12(17)11-5-8-3-1-2-4-10(8)19-11/h1-5,7H,6H2,(H,15,16,17).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 308.82 g/mol, XLogP of 4.35, 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]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 61406615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).