1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone

C38H46N4O4S2 — CID 124602681

IUPAC1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
SMILESCCCCCCCCCCCCc1ccc(C(=O)CSc2nc3ccc(/N=C/c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3s2)cc1
InChIInChI=1S/C38H46N4O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-16-31(17-14-29)36(43)28-47-38-40-33-19-18-32(26-37(33)48-38)39-27-30-15-20-34(35(25-30)42(44)45)41-21-23-46-24-22-41/h13-20,25-27H,2-12,21-24,28H2,1H3/b39-27+
InChIKeyOEQIYQRKCCFQCA-XOKHWMEBSA-N
MW686.94 g/mol
LogP10.23
Rot. Bonds19

About 1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone

1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone (PubChem CID 124602681) has the molecular formula C38H46N4O4S2 and a molecular weight of 686.94 g/mol. Its IUPAC name is 1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
PubChem CID124602681
Molecular FormulaC38H46N4O4S2
Molecular Weight686.94 g/mol
Exact Mass686.30
IUPAC Name1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
SMILESCCCCCCCCCCCCc1ccc(C(=O)CSc2nc3ccc(/N=C/c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3s2)cc1
InChIInChI=1S/C38H46N4O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-16-31(17-14-29)36(43)28-47-38-40-33-19-18-32(26-37(33)48-38)39-27-30-15-20-34(35(25-30)42(44)45)41-21-23-46-24-22-41/h13-20,25-27H,2-12,21-24,28H2,1H3/b39-27+
InChIKeyOEQIYQRKCCFQCA-XOKHWMEBSA-N
XLogP10.23
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone (CID 124602681) is 1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone is CCCCCCCCCCCCc1ccc(C(=O)CSc2nc3ccc(/N=C/c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3s2)cc1.
What is the InChIKey of 1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
The InChIKey is OEQIYQRKCCFQCA-XOKHWMEBSA-N. The full InChI is InChI=1S/C38H46N4O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-16-31(17-14-29)36(43)28-47-38-40-33-19-18-32(26-37(33)48-38)39-27-30-15-20-34(35(25-30)42(44)45)41-21-23-46-24-22-41/h13-20,25-27H,2-12,21-24,28H2,1H3/b39-27+.
What are the key properties of 1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone?
1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone has a molecular weight of 686.94 g/mol, XLogP of 10.23, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 124602681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).