9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate

C30H23ClN4O3S — CID 139549291

IUPAC9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate
SMILES[H]/N=C(\C=N\[H])c1cc(Cl)c(Sc2ncccc2C=O)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H23ClN4O3S/c31-26-13-19(27(33)14-32)12-20(28(26)39-29-18(16-36)6-5-11-34-29)15-35-30(37)38-17-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-14,16,25,32-33H,15,17H2,(H,35,37)/b32-14+,33-27+
InChIKeySPZOMQOXIMLBOO-MPDWYWPISA-N
MW555.06 g/mol
LogP6.75
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate (PubChem CID 139549291) has the molecular formula C30H23ClN4O3S and a molecular weight of 555.06 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate
PubChem CID139549291
Molecular FormulaC30H23ClN4O3S
Molecular Weight555.06 g/mol
Exact Mass554.12
IUPAC Name9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate
SMILES[H]/N=C(\C=N\[H])c1cc(Cl)c(Sc2ncccc2C=O)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H23ClN4O3S/c31-26-13-19(27(33)14-32)12-20(28(26)39-29-18(16-36)6-5-11-34-29)15-35-30(37)38-17-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-14,16,25,32-33H,15,17H2,(H,35,37)/b32-14+,33-27+
InChIKeySPZOMQOXIMLBOO-MPDWYWPISA-N
XLogP6.75
TPSA115.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129078947
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate
CID 145301734
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate
CID 129078988
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079178
9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 145301749
9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129079197
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079419
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
CID 129079038
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[[3-(hydroxymethyl)-2-pyridinyl]sulfanyl]-5-(2H-tetrazol-5-yl)phenyl]methyl]carbamate
CID 139530701
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate
CID 129098415
9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate
CID 145301800
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129078963

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate (CID 139549291) is 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate is [H]/N=C(\C=N\[H])c1cc(Cl)c(Sc2ncccc2C=O)c(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate?
The InChIKey is SPZOMQOXIMLBOO-MPDWYWPISA-N. The full InChI is InChI=1S/C30H23ClN4O3S/c31-26-13-19(27(33)14-32)12-20(28(26)39-29-18(16-36)6-5-11-34-29)15-35-30(37)38-17-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-14,16,25,32-33H,15,17H2,(H,35,37)/b32-14+,33-27+.
What are the key properties of 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate has a molecular weight of 555.06 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate is sourced from PubChem (CID 139549291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).