N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide

C21H16ClN3O4S — CID 17127421

IUPACN-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESCc1cc(OCC(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)ccc1Cl
InChIInChI=1S/C21H16ClN3O4S/c1-12-9-14(5-6-15(12)22)29-11-19(26)23-13-4-7-16-18(10-13)30-21(24-16)25-20(27)17-3-2-8-28-17/h2-10H,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMCLNBAJVJWDGCQ-UHFFFAOYSA-N
MW441.90 g/mol
LogP5.12
Rot. Bonds6

About N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide

N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 17127421) has the molecular formula C21H16ClN3O4S and a molecular weight of 441.90 g/mol. Its IUPAC name is N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
PubChem CID17127421
Molecular FormulaC21H16ClN3O4S
Molecular Weight441.90 g/mol
Exact Mass441.06
IUPAC NameN-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESCc1cc(OCC(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)ccc1Cl
InChIInChI=1S/C21H16ClN3O4S/c1-12-9-14(5-6-15(12)22)29-11-19(26)23-13-4-7-16-18(10-13)30-21(24-16)25-20(27)17-3-2-8-28-17/h2-10H,11H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMCLNBAJVJWDGCQ-UHFFFAOYSA-N
XLogP5.12
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.90
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127420
2-(4-chloro-3-methylphenoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767849
N-(6-propoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 19213737
N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]furan-2-carboxamide
CID 9193366
N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]phenyl]furan-2-carboxamide
CID 37026412
N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide
CID 46290875
N-[6-[(2-thiophen-2-ylacetyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 172755506
N-[2-chloro-4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]furan-2-carboxamide
CID 23798450
5-(2,5-dichlorophenyl)-N-[2-(furan-2-carbonylamino)-1,3-benzothiazol-6-yl]furan-2-carboxamide
CID 17127399
N-[6-[(2-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127300
N-[6-(naphthalene-1-carbonylamino)-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127363
N-[3-[[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 55851453

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide (CID 17127421) is N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide is Cc1cc(OCC(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)ccc1Cl.
What is the InChIKey of N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The InChIKey is MCLNBAJVJWDGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4S/c1-12-9-14(5-6-15(12)22)29-11-19(26)23-13-4-7-16-18(10-13)30-21(24-16)25-20(27)17-3-2-8-28-17/h2-10H,11H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 441.90 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 17127421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).