3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide

C19H18Cl2N2O4S2 — CID 42387914

IUPAC3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
SMILESCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H18Cl2N2O4S2/c1-27-11-10-23-17-14(20)7-8-15(21)18(17)28-19(23)22-16(24)9-12-29(25,26)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3/b22-19-
InChIKeyUDUJLZJOQVITQX-QOCHGBHMSA-N
MW473.40 g/mol
LogP3.95
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide

3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide (PubChem CID 42387914) has the molecular formula C19H18Cl2N2O4S2 and a molecular weight of 473.40 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
PubChem CID42387914
Molecular FormulaC19H18Cl2N2O4S2
Molecular Weight473.40 g/mol
Exact Mass472.01
IUPAC Name3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
SMILESCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C19H18Cl2N2O4S2/c1-27-11-10-23-17-14(20)7-8-15(21)18(17)28-19(23)22-16(24)9-12-29(25,26)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3/b22-19-
InChIKeyUDUJLZJOQVITQX-QOCHGBHMSA-N
XLogP3.95
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide (CID 42387914) is 3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide is COCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of 3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide?
The InChIKey is UDUJLZJOQVITQX-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S2/c1-27-11-10-23-17-14(20)7-8-15(21)18(17)28-19(23)22-16(24)9-12-29(25,26)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3/b22-19-.
What are the key properties of 3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide?
3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide has a molecular weight of 473.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide is sourced from PubChem (CID 42387914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).