N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide

C22H18ClN3O4S — CID 17127420

IUPACN-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESCc1cc(OCC(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc(C)c1Cl
InChIInChI=1S/C22H18ClN3O4S/c1-12-8-15(9-13(2)20(12)23)30-11-19(27)24-14-5-6-16-18(10-14)31-22(25-16)26-21(28)17-4-3-7-29-17/h3-10H,11H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyYSKSZYAHPQLXEW-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.43
Rot. Bonds6

About N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide

N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 17127420) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
PubChem CID17127420
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC NameN-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESCc1cc(OCC(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc(C)c1Cl
InChIInChI=1S/C22H18ClN3O4S/c1-12-8-15(9-13(2)20(12)23)30-11-19(27)24-14-5-6-16-18(10-14)31-22(25-16)26-21(28)17-4-3-7-29-17/h3-10H,11H2,1-2H3,(H,24,27)(H,25,26,28)
InChIKeyYSKSZYAHPQLXEW-UHFFFAOYSA-N
XLogP5.43
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[6-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127421
N-[6-[(2-thiophen-2-ylacetyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 172755506
N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide
CID 46290875
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-[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
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
N-[6-[(4-iodobenzoyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127294
N-[2-chloro-4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]furan-2-carboxamide
CID 23798450
N-(5-chloro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16764509
N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127453

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide (CID 17127420) is N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide is Cc1cc(OCC(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc(C)c1Cl.
What is the InChIKey of N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The InChIKey is YSKSZYAHPQLXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-12-8-15(9-13(2)20(12)23)30-11-19(27)24-14-5-6-16-18(10-14)31-22(25-16)26-21(28)17-4-3-7-29-17/h3-10H,11H2,1-2H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide?
N-[6-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 5.43, 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-3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 17127420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).