2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

C20H18ClN3O3S2 — CID 1248376

IUPAC2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)N1CCOCC1
InChIInChI=1S/C20H18ClN3O3S2/c21-14-1-4-17(25)13(9-14)11-22-15-2-3-16-18(10-15)29-20(23-16)28-12-19(26)24-5-7-27-8-6-24/h1-4,9-11,25H,5-8,12H2/b22-11+
InChIKeyXFUCCSNQHFCIPK-SSDVNMTOSA-N
MW447.97 g/mol
LogP4.36
Rot. Bonds5

About 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1248376) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1248376
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Name2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)N1CCOCC1
InChIInChI=1S/C20H18ClN3O3S2/c21-14-1-4-17(25)13(9-14)11-22-15-2-3-16-18(10-15)29-20(23-16)28-12-19(26)24-5-7-27-8-6-24/h1-4,9-11,25H,5-8,12H2/b22-11+
InChIKeyXFUCCSNQHFCIPK-SSDVNMTOSA-N
XLogP4.36
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 1248376) is 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)N1CCOCC1.
What is the InChIKey of 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is XFUCCSNQHFCIPK-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c21-14-1-4-17(25)13(9-14)11-22-15-2-3-16-18(10-15)29-20(23-16)28-12-19(26)24-5-7-27-8-6-24/h1-4,9-11,25H,5-8,12H2/b22-11+.
What are the key properties of 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 447.97 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1248376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).