tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate

C16H19ClN2O3S — CID 70352176

IUPACtert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate
SMILESCN(N/C=C1/CSc2ccc(Cl)cc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H19ClN2O3S/c1-16(2,3)22-15(21)19(4)18-8-10-9-23-13-6-5-11(17)7-12(13)14(10)20/h5-8,18H,9H2,1-4H3/b10-8-
InChIKeyHDAAZKIPMLCCBL-NTMALXAHSA-N
MW354.86 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate

tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate (PubChem CID 70352176) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate
PubChem CID70352176
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Nametert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate
SMILESCN(N/C=C1/CSc2ccc(Cl)cc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H19ClN2O3S/c1-16(2,3)22-15(21)19(4)18-8-10-9-23-13-6-5-11(17)7-12(13)14(10)20/h5-8,18H,9H2,1-4H3/b10-8-
InChIKeyHDAAZKIPMLCCBL-NTMALXAHSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]thiochromen-4-one
CID 18269848
(3Z)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]thiochromen-4-one
CID 45028843
2-[4-[(6-chloro-4-oxothiochromen-3-ylidene)methyl]triazol-1-yl]acetic acid
CID 71847223
methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
CID 95561645
tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
CID 3548891
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
CID 86767352
tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,3-dichlorobenzoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 66808714
(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid
CID 171716962
tert-butyl N-methyl-N-(methylamino)carbamate
CID 10678541
tert-butyl N-(2-aminoethyl)-N-[(4-chlorophenoxy)methylcarbamoyl]carbamate
CID 108885424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate (CID 70352176) is tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate is CN(N/C=C1/CSc2ccc(Cl)cc2C1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate?
The InChIKey is HDAAZKIPMLCCBL-NTMALXAHSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-16(2,3)22-15(21)19(4)18-8-10-9-23-13-6-5-11(17)7-12(13)14(10)20/h5-8,18H,9H2,1-4H3/b10-8-.
What are the key properties of tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate?
tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate has a molecular weight of 354.86 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(E)-(6-chloro-4-oxothiochromen-3-ylidene)methyl]amino]-N-methylcarbamate is sourced from PubChem (CID 70352176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).