N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide

C23H19ClN2O2S — CID 15991385

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1
InChIInChI=1S/C23H19ClN2O2S/c1-2-12-28-17-7-5-6-15(13-17)22(27)25-16-10-11-18(19(24)14-16)23-26-20-8-3-4-9-21(20)29-23/h3-11,13-14H,2,12H2,1H3,(H,25,27)
InChIKeyRMIXCDHXYAXZJQ-UHFFFAOYSA-N
MW422.94 g/mol
LogP6.66
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide

N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide (PubChem CID 15991385) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide
PubChem CID15991385
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1
InChIInChI=1S/C23H19ClN2O2S/c1-2-12-28-17-7-5-6-15(13-17)22(27)25-16-10-11-18(19(24)14-16)23-26-20-8-3-4-9-21(20)29-23/h3-11,13-14H,2,12H2,1H3,(H,25,27)
InChIKeyRMIXCDHXYAXZJQ-UHFFFAOYSA-N
XLogP6.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide (CID 15991385) is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide?
The InChIKey is RMIXCDHXYAXZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-2-12-28-17-7-5-6-15(13-17)22(27)25-16-10-11-18(19(24)14-16)23-26-20-8-3-4-9-21(20)29-23/h3-11,13-14H,2,12H2,1H3,(H,25,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide?
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide has a molecular weight of 422.94 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-propoxybenzamide is sourced from PubChem (CID 15991385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).