N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide

C22H18N2O4S2 — CID 135410529

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c1
InChIInChI=1S/C22H18N2O4S2/c1-2-30(27,28)16-7-5-6-14(12-16)21(26)23-15-10-11-17(19(25)13-15)22-24-18-8-3-4-9-20(18)29-22/h3-13,25H,2H2,1H3,(H,23,26)
InChIKeyKCZZFAGRQUOVIC-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.71
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide (PubChem CID 135410529) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide
PubChem CID135410529
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c1
InChIInChI=1S/C22H18N2O4S2/c1-2-30(27,28)16-7-5-6-14(12-16)21(26)23-15-10-11-17(19(25)13-15)22-24-18-8-3-4-9-20(18)29-22/h3-13,25H,2H2,1H3,(H,23,26)
InChIKeyKCZZFAGRQUOVIC-UHFFFAOYSA-N
XLogP4.71
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide (CID 135410529) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide is CCS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide?
The InChIKey is KCZZFAGRQUOVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-2-30(27,28)16-7-5-6-14(12-16)21(26)23-15-10-11-17(19(25)13-15)22-24-18-8-3-4-9-20(18)29-22/h3-13,25H,2H2,1H3,(H,23,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-ethylsulfonylbenzamide is sourced from PubChem (CID 135410529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).